5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride

C13H16ClN3O2S — CID 113366057

IUPAC5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCc1cccc(-c2nnc(S(=O)(=O)Cl)n2C(C)C)c1C
InChIInChI=1S/C13H16ClN3O2S/c1-8(2)17-12(15-16-13(17)20(14,18)19)11-7-5-6-9(3)10(11)4/h5-8H,1-4H3
InChIKeyPKRIMGQQPMPYOU-UHFFFAOYSA-N
MW313.81 g/mol
LogP3.07
Rot. Bonds3

About 5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride

5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 113366057) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID113366057
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCc1cccc(-c2nnc(S(=O)(=O)Cl)n2C(C)C)c1C
InChIInChI=1S/C13H16ClN3O2S/c1-8(2)17-12(15-16-13(17)20(14,18)19)11-7-5-6-9(3)10(11)4/h5-8H,1-4H3
InChIKeyPKRIMGQQPMPYOU-UHFFFAOYSA-N
XLogP3.07
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 113366045
5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 136966660
5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 107944164
4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366068
5-(2,3-dimethylphenyl)-2-methyl-3-propan-2-ylimidazol-4-amine
CID 55047778
2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid
CID 66040988
2-methyl-3-propan-2-ylbenzimidazole-4-sulfonyl chloride
CID 84713416
[5-(2,3-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112593888
5-(3-chloro-4-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
CID 103407313
5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
CID 136813028
3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid
CID 66046972
2,4,6-tris(2,3-dimethylphenyl)-1,3,5-triazine
CID 22475994

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride (CID 113366057) is 5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride is Cc1cccc(-c2nnc(S(=O)(=O)Cl)n2C(C)C)c1C.
What is the InChIKey of 5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is PKRIMGQQPMPYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-8(2)17-12(15-16-13(17)20(14,18)19)11-7-5-6-9(3)10(11)4/h5-8H,1-4H3.
What are the key properties of 5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 313.81 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 113366057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).