N-(2-chloro-4,6-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H13ClN4OS — CID 2460296

IUPACN-(2-chloro-4,6-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C12H13ClN4OS/c1-7-3-8(2)11(9(13)4-7)16-10(18)5-19-12-14-6-15-17-12/h3-4,6H,5H2,1-2H3,(H,16,18)(H,14,15,17)
InChIKeyNSLWTDZFHUEWQP-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.81
Rot. Bonds4

About N-(2-chloro-4,6-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(2-chloro-4,6-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2460296) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2460296
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C12H13ClN4OS/c1-7-3-8(2)11(9(13)4-7)16-10(18)5-19-12-14-6-15-17-12/h3-4,6H,5H2,1-2H3,(H,16,18)(H,14,15,17)
InChIKeyNSLWTDZFHUEWQP-UHFFFAOYSA-N
XLogP2.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4,6-dimethylphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 2704735
N-(2-chloro-4,6-dimethylphenyl)-2-(1-ethylimidazol-2-yl)sulfanylacetamide
CID 42255415
N-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712248
N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
CID 45054225
N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712238
N-(2-chloro-4,6-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 136686058
N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237551
N-(4-iodo-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2347051
N-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7976869
methyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734731
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 136685117

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2460296) is N-(2-chloro-4,6-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is Cc1cc(C)c(NC(=O)CSc2ncn[nH]2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is NSLWTDZFHUEWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-7-3-8(2)11(9(13)4-7)16-10(18)5-19-12-14-6-15-17-12/h3-4,6H,5H2,1-2H3,(H,16,18)(H,14,15,17).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(2-chloro-4,6-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 296.78 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2460296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).