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

C12H13ClN4OS — CID 2060436

IUPACN-(3-chloro-4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nncn2C)cc1Cl
InChIInChI=1S/C12H13ClN4OS/c1-8-3-4-9(5-10(8)13)15-11(18)6-19-12-16-14-7-17(12)2/h3-5,7H,6H2,1-2H3,(H,15,18)
InChIKeyHASRAUPQOBYOOI-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.51
Rot. Bonds4

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

N-(3-chloro-4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2060436) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2060436
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nncn2C)cc1Cl
InChIInChI=1S/C12H13ClN4OS/c1-8-3-4-9(5-10(8)13)15-11(18)6-19-12-16-14-7-17(12)2/h3-5,7H,6H2,1-2H3,(H,15,18)
InChIKeyHASRAUPQOBYOOI-UHFFFAOYSA-N
XLogP2.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2060436) is N-(3-chloro-4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nncn2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HASRAUPQOBYOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-8-3-4-9(5-10(8)13)15-11(18)6-19-12-16-14-7-17(12)2/h3-5,7H,6H2,1-2H3,(H,15,18).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 296.78 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2060436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).