N-(3-chloro-4-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H14ClN5OS — CID 1176945

IUPACN-(3-chloro-4-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nncn2-c2ccccn2)cc1Cl
InChIInChI=1S/C16H14ClN5OS/c1-11-5-6-12(8-13(11)17)20-15(23)9-24-16-21-19-10-22(16)14-4-2-3-7-18-14/h2-8,10H,9H2,1H3,(H,20,23)
InChIKeyJXDJPZLAAYGCKQ-UHFFFAOYSA-N
MW359.84 g/mol
LogP3.35
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1176945) has the molecular formula C16H14ClN5OS and a molecular weight of 359.84 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1176945
Molecular FormulaC16H14ClN5OS
Molecular Weight359.84 g/mol
Exact Mass359.06
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nncn2-c2ccccn2)cc1Cl
InChIInChI=1S/C16H14ClN5OS/c1-11-5-6-12(8-13(11)17)20-15(23)9-24-16-21-19-10-22(16)14-4-2-3-7-18-14/h2-8,10H,9H2,1H3,(H,20,23)
InChIKeyJXDJPZLAAYGCKQ-UHFFFAOYSA-N
XLogP3.35
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1176945) is N-(3-chloro-4-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nncn2-c2ccccn2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JXDJPZLAAYGCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5OS/c1-11-5-6-12(8-13(11)17)20-15(23)9-24-16-21-19-10-22(16)14-4-2-3-7-18-14/h2-8,10H,9H2,1H3,(H,20,23).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 359.84 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1176945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).