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

C12H14N4OS — CID 857566

IUPACN-(3-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nncn2C)c1
InChIInChI=1S/C12H14N4OS/c1-9-4-3-5-10(6-9)14-11(17)7-18-12-15-13-8-16(12)2/h3-6,8H,7H2,1-2H3,(H,14,17)
InChIKeyIMDGYLUXBZBWTC-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.85
Rot. Bonds4

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

N-(3-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 857566) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID857566
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC NameN-(3-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nncn2C)c1
InChIInChI=1S/C12H14N4OS/c1-9-4-3-5-10(6-9)14-11(17)7-18-12-15-13-8-16(12)2/h3-6,8H,7H2,1-2H3,(H,14,17)
InChIKeyIMDGYLUXBZBWTC-UHFFFAOYSA-N
XLogP1.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylthio)pyrrolidine-2,5-dione
CID 2886035
N-(4-Ethylphenyl)-2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]acetamide
CID 578286
N-(4-Fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 593552
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 859344
N-(2-fluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2661072
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 4842920
3-phenyl-2-(4H-1,2,4-triazol-4-ylimino)-1,3-thiazolan-4-one
CID 9619306
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 16305823
N-(2,4-difluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 703294
N-(2-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 718726
1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylthio)pyrrolidine-2,5-dione
CID 2878813

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 857566) is N-(3-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1cccc(NC(=O)CSc2nncn2C)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is IMDGYLUXBZBWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-9-4-3-5-10(6-9)14-11(17)7-18-12-15-13-8-16(12)2/h3-6,8H,7H2,1-2H3,(H,14,17).
What are the key properties of N-(3-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 262.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 857566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).