(3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide

C25H24N4O2S — CID 1383699

IUPAC(3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide
SMILESCOc1ccc(-c2nc(S[C@@H](CC(=O)NCc3ccccc3)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C25H24N4O2S/c1-31-21-14-12-20(13-15-21)24-27-25(29-28-24)32-22(19-10-6-3-7-11-19)16-23(30)26-17-18-8-4-2-5-9-18/h2-15,22H,16-17H2,1H3,(H,26,30)(H,27,28,29)/t22-/m0/s1
InChIKeyQMMAPFDYUWYCOI-QFIPXVFZSA-N
MW444.56 g/mol
LogP5.02
Rot. Bonds9

About (3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide

(3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide (PubChem CID 1383699) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is (3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide
PubChem CID1383699
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name(3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide
SMILESCOc1ccc(-c2nc(S[C@@H](CC(=O)NCc3ccccc3)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C25H24N4O2S/c1-31-21-14-12-20(13-15-21)24-27-25(29-28-24)32-22(19-10-6-3-7-11-19)16-23(30)26-17-18-8-4-2-5-9-18/h2-15,22H,16-17H2,1H3,(H,26,30)(H,27,28,29)/t22-/m0/s1
InChIKeyQMMAPFDYUWYCOI-QFIPXVFZSA-N
XLogP5.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 1251747
(3S)-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide
CID 1258174
N-(benzylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7906357
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55468156
3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906363
(3S)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 26595511
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7901436
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7716064
N-[2-(4-methoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667335
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7901361
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7901507
(2R)-N-[(4-methylphenyl)methyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738918

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide?
The IUPAC name of (3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide (CID 1383699) is (3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide.
What is the SMILES notation for (3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide?
The canonical SMILES for (3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide is COc1ccc(-c2nc(S[C@@H](CC(=O)NCc3ccccc3)c3ccccc3)n[nH]2)cc1.
What is the InChIKey of (3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide?
The InChIKey is QMMAPFDYUWYCOI-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-31-21-14-12-20(13-15-21)24-27-25(29-28-24)32-22(19-10-6-3-7-11-19)16-23(30)26-17-18-8-4-2-5-9-18/h2-15,22H,16-17H2,1H3,(H,26,30)(H,27,28,29)/t22-/m0/s1.
What are the key properties of (3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide?
(3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide has a molecular weight of 444.56 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide is sourced from PubChem (CID 1383699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).