2W4

4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

Created:2014-05-09
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count1
Bond Count61
Aromatic Bond Count16
2D diagram of 2W4

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Chemical Component Summary

Name4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
Systematic Name (OpenEye OEToolkits)4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-cyclopropylcarbonylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
FormulaC25 H24 N4 O3
Molecular Weight428.483
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CCC(C1)CC2=NNC(=O)N2c5ccc(c4cc3c(occ3)cc4)cc5)C6CC6
SMILESCACTVS3.385O=C1NN=C(C[CH]2CCN(C2)C(=O)C3CC3)N1c4ccc(cc4)c5ccc6occc6c5
SMILESOpenEye OEToolkits1.9.2c1cc(ccc1c2ccc3c(c2)cco3)N4C(=NNC4=O)CC5CCN(C5)C(=O)C6CC6
Canonical SMILESCACTVS3.385 O=C1NN=C(C[C@@H]2CCN(C2)C(=O)C3CC3)N1c4ccc(cc4)c5ccc6occc6c5
Canonical SMILESOpenEye OEToolkits1.9.2 c1cc(ccc1c2ccc3c(c2)cco3)N4C(=NNC4=O)C[C@@H]5CCN(C5)C(=O)C6CC6
InChIInChI1.03 InChI=1S/C25H24N4O3/c30-24(18-1-2-18)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-6-3-17(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16,18H,1-2,9,11,13,15H2,(H,27,31)/t16-/m0/s1
InChIKeyInChI1.03 AQTPWCUIYUOEMG-INIZCTEOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3646801
PubChem 67376285
ChEMBL CHEMBL3646801