2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide

C15H13ClN6OS — CID 2567729

IUPAC2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
SMILESNn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccc1
InChIInChI=1S/C15H13ClN6OS/c16-13-11(7-4-8-18-13)19-12(23)9-24-15-21-20-14(22(15)17)10-5-2-1-3-6-10/h1-8H,9,17H2,(H,19,23)
InChIKeyYDMMXGLBSDJWJP-UHFFFAOYSA-N
MW360.83 g/mol
LogP2.44
Rot. Bonds5

About 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide (PubChem CID 2567729) has the molecular formula C15H13ClN6OS and a molecular weight of 360.83 g/mol. Its IUPAC name is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
PubChem CID2567729
Molecular FormulaC15H13ClN6OS
Molecular Weight360.83 g/mol
Exact Mass360.06
IUPAC Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
SMILESNn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccc1
InChIInChI=1S/C15H13ClN6OS/c16-13-11(7-4-8-18-13)19-12(23)9-24-15-21-20-14(22(15)17)10-5-2-1-3-6-10/h1-8H,9,17H2,(H,19,23)
InChIKeyYDMMXGLBSDJWJP-UHFFFAOYSA-N
XLogP2.44
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1122655
N-(2,6-Dimethyl-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-propionamide
CID 3166942
N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 865893
N-phenyl-2-{[5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6461823
N-(2,4-difluorophenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1265808
3-(Cinnamylthio)-5-(2-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 2024171
N-(2,5-Dimethylphenyl)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 663112
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
N-(2,4-Dimethyl-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 854427
2-(5-Pyridin-3-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-N-m-tolyl-acetamide
CID 856100
N-(2-Ethyl-phenyl)-2-(5-pyridin-3-yl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 864781
2-(4-Amino-5-(2-pyridyl)-1,2,4-triazol-3-ylthio)acetamide
CID 934561

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide?
The IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide (CID 2567729) is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide is Nn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide?
The InChIKey is YDMMXGLBSDJWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6OS/c16-13-11(7-4-8-18-13)19-12(23)9-24-15-21-20-14(22(15)17)10-5-2-1-3-6-10/h1-8H,9,17H2,(H,19,23).
What are the key properties of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide?
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide has a molecular weight of 360.83 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide is sourced from PubChem (CID 2567729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).