(2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

C25H21N4O4S- — CID 6971545

IUPAC(2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOc1ccc(-n2c(S[C@@H](C)C(=O)[O-])nnc2-c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H22N4O4S/c1-16(24(31)32)34-25-28-27-22(29(25)20-12-14-21(33-2)15-13-20)17-8-10-19(11-9-17)26-23(30)18-6-4-3-5-7-18/h3-16H,1-2H3,(H,26,30)(H,31,32)/p-1/t16-/m0/s1
InChIKeyGSSZCGCJVDYRFC-INIZCTEOSA-M
MW473.53 g/mol
LogP3.43
Rot. Bonds8

About (2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

(2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 6971545) has the molecular formula C25H21N4O4S- and a molecular weight of 473.53 g/mol. Its IUPAC name is (2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Name(2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID6971545
Molecular FormulaC25H21N4O4S-
Molecular Weight473.53 g/mol
Exact Mass473.13
IUPAC Name(2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOc1ccc(-n2c(S[C@@H](C)C(=O)[O-])nnc2-c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H22N4O4S/c1-16(24(31)32)34-25-28-27-22(29(25)20-12-14-21(33-2)15-13-20)17-8-10-19(11-9-17)26-23(30)18-6-4-3-5-7-18/h3-16H,1-2H3,(H,26,30)(H,31,32)/p-1/t16-/m0/s1
InChIKeyGSSZCGCJVDYRFC-INIZCTEOSA-M
XLogP3.43
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

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Related Compounds

2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112781816
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
N-(2-cyanophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112781824
4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 18873904
2-[[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3324144
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18076529
N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112781817
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7879523
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide
CID 24557117
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 112780306
methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7814008
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977053

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of (2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 6971545) is (2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for (2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for (2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is COc1ccc(-n2c(S[C@@H](C)C(=O)[O-])nnc2-c2ccc(NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of (2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is GSSZCGCJVDYRFC-INIZCTEOSA-M. The full InChI is InChI=1S/C25H22N4O4S/c1-16(24(31)32)34-25-28-27-22(29(25)20-12-14-21(33-2)15-13-20)17-8-10-19(11-9-17)26-23(30)18-6-4-3-5-7-18/h3-16H,1-2H3,(H,26,30)(H,31,32)/p-1/t16-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
(2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 473.53 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 6971545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).