(3R)-3-(4-methylphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate

C17H15N4O2S- — CID 7308191

IUPAC(3R)-3-(4-methylphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate
SMILESCc1ccc([C@@H](CC(=O)[O-])n2c(-c3ccncc3)n[nH]c2=S)cc1
InChIInChI=1S/C17H16N4O2S/c1-11-2-4-12(5-3-11)14(10-15(22)23)21-16(19-20-17(21)24)13-6-8-18-9-7-13/h2-9,14H,10H2,1H3,(H,20,24)(H,22,23)/p-1/t14-/m1/s1
InChIKeyAZTPHVZOMDPAHG-CQSZACIVSA-M
MW339.40 g/mol
LogP2.04
Rot. Bonds5

About (3R)-3-(4-methylphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate

(3R)-3-(4-methylphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate (PubChem CID 7308191) has the molecular formula C17H15N4O2S- and a molecular weight of 339.40 g/mol. Its IUPAC name is (3R)-3-(4-methylphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate.

Molecular Properties

Compound Name(3R)-3-(4-methylphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate
PubChem CID7308191
Molecular FormulaC17H15N4O2S-
Molecular Weight339.40 g/mol
Exact Mass339.09
IUPAC Name(3R)-3-(4-methylphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate
SMILESCc1ccc([C@@H](CC(=O)[O-])n2c(-c3ccncc3)n[nH]c2=S)cc1
InChIInChI=1S/C17H16N4O2S/c1-11-2-4-12(5-3-11)14(10-15(22)23)21-16(19-20-17(21)24)13-6-8-18-9-7-13/h2-9,14H,10H2,1H3,(H,20,24)(H,22,23)/p-1/t14-/m1/s1
InChIKeyAZTPHVZOMDPAHG-CQSZACIVSA-M
XLogP2.04
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 103112090
N-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 61479977
4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 752428
4-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62407738
4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 113300165
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-4-ylpropanamide
CID 27700297
4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 61460905
4-(2,3-dimethylbutyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 64597187
3-(4-methylphenyl)-4-[(E)-1-pyridin-4-ylethylideneamino]-1H-1,2,4-triazole-5-thione
CID 5410297
4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5425033
N-[1-(4-methylphenyl)propyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4804887
phenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone
CID 146138374

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methylphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate?
The IUPAC name of (3R)-3-(4-methylphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate (CID 7308191) is (3R)-3-(4-methylphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate.
What is the SMILES notation for (3R)-3-(4-methylphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate?
The canonical SMILES for (3R)-3-(4-methylphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate is Cc1ccc([C@@H](CC(=O)[O-])n2c(-c3ccncc3)n[nH]c2=S)cc1.
What is the InChIKey of (3R)-3-(4-methylphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate?
The InChIKey is AZTPHVZOMDPAHG-CQSZACIVSA-M. The full InChI is InChI=1S/C17H16N4O2S/c1-11-2-4-12(5-3-11)14(10-15(22)23)21-16(19-20-17(21)24)13-6-8-18-9-7-13/h2-9,14H,10H2,1H3,(H,20,24)(H,22,23)/p-1/t14-/m1/s1.
What are the key properties of (3R)-3-(4-methylphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate?
(3R)-3-(4-methylphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate has a molecular weight of 339.40 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methylphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate is sourced from PubChem (CID 7308191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).