N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C12H13ClN4O2S — CID 2343404

IUPACN-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nncn1C
InChIInChI=1S/C12H13ClN4O2S/c1-17-7-14-16-12(17)20-6-11(18)15-9-5-8(13)3-4-10(9)19-2/h3-5,7H,6H2,1-2H3,(H,15,18)
InChIKeyHSMMNDSQXJYMQL-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.21
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2343404) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2343404
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nncn1C
InChIInChI=1S/C12H13ClN4O2S/c1-17-7-14-16-12(17)20-6-11(18)15-9-5-8(13)3-4-10(9)19-2/h3-5,7H,6H2,1-2H3,(H,15,18)
InChIKeyHSMMNDSQXJYMQL-UHFFFAOYSA-N
XLogP2.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2343404) is N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nncn1C.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HSMMNDSQXJYMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-17-7-14-16-12(17)20-6-11(18)15-9-5-8(13)3-4-10(9)19-2/h3-5,7H,6H2,1-2H3,(H,15,18).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 312.78 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2343404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).