2W4
Summary
Name: | 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 |
Formula: | C25 H24 N4 O3 |
Formal charge: | 0 |
Formula weight: | 428.483 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 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 |
OpenEye OEToolkits | 1.9.2 | 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-cyclopropylcarbonylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(N1CCC(C1)CC2=NNC(=O)N2c5ccc(c4cc3c(occ3)cc4)cc5)C6CC6 |
InChI | InChI | 1.03 | 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 |
InChIKey | InChI | 1.03 | AQTPWCUIYUOEMG-INIZCTEOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C1NN=C(C[C@@H]2CCN(C2)C(=O)C3CC3)N1c4ccc(cc4)c5ccc6occc6c5 |
SMILES | CACTVS | 3.385 | O=C1NN=C(C[CH]2CCN(C2)C(=O)C3CC3)N1c4ccc(cc4)c5ccc6occc6c5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1c2ccc3c(c2)cco3)N4C(=NNC4=O)C[C@@H]5CCN(C5)C(=O)C6CC6 |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1c2ccc3c(c2)cco3)N4C(=NNC4=O)CC5CCN(C5)C(=O)C6CC6 |