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

C13H16N4OS — CID 2872072

IUPACN-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nncn2C)c1
InChIInChI=1S/C13H16N4OS/c1-9-4-5-10(2)11(6-9)15-12(18)7-19-13-16-14-8-17(13)3/h4-6,8H,7H2,1-3H3,(H,15,18)
InChIKeyKHWHSQJCUWXWFK-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.16
Rot. Bonds4

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

N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2872072) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2872072
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nncn2C)c1
InChIInChI=1S/C13H16N4OS/c1-9-4-5-10(2)11(6-9)15-12(18)7-19-13-16-14-8-17(13)3/h4-6,8H,7H2,1-3H3,(H,15,18)
InChIKeyKHWHSQJCUWXWFK-UHFFFAOYSA-N
XLogP2.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2872072) is N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(C)c(NC(=O)CSc2nncn2C)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KHWHSQJCUWXWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-9-4-5-10(2)11(6-9)15-12(18)7-19-13-16-14-8-17(13)3/h4-6,8H,7H2,1-3H3,(H,15,18).
What are the key properties of N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 276.37 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2872072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).