5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride

C11H13ClN4O3S — CID 136966660

IUPAC5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCc1cc(=O)c(-c2nnc(S(=O)(=O)Cl)n2C(C)C)c[nH]1
InChIInChI=1S/C11H13ClN4O3S/c1-6(2)16-10(14-15-11(16)20(12,18)19)8-5-13-7(3)4-9(8)17/h4-6H,1-3H3,(H,13,17)
InChIKeyNVHNKFPWBDKHIF-UHFFFAOYSA-N
MW316.77 g/mol
LogP1.45
Rot. Bonds3

About 5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride

5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 136966660) has the molecular formula C11H13ClN4O3S and a molecular weight of 316.77 g/mol. Its IUPAC name is 5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID136966660
Molecular FormulaC11H13ClN4O3S
Molecular Weight316.77 g/mol
Exact Mass316.04
IUPAC Name5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCc1cc(=O)c(-c2nnc(S(=O)(=O)Cl)n2C(C)C)c[nH]1
InChIInChI=1S/C11H13ClN4O3S/c1-6(2)16-10(14-15-11(16)20(12,18)19)8-5-13-7(3)4-9(8)17/h4-6H,1-3H3,(H,13,17)
InChIKeyNVHNKFPWBDKHIF-UHFFFAOYSA-N
XLogP1.45
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
CID 136813028
4-(2-methoxyethyl)-5-(6-methyl-4-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 136813012
5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 113366057
5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 113366045
5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 107944164
5-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one
CID 136812230
5-(2-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
CID 113366285
5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 113366052
5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107976241
5-[3-(1-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one
CID 136966610
5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 114219312
5-(3-chloro-4-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
CID 103407313

Frequently Asked Questions

What is the IUPAC name of 5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride (CID 136966660) is 5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride is Cc1cc(=O)c(-c2nnc(S(=O)(=O)Cl)n2C(C)C)c[nH]1.
What is the InChIKey of 5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is NVHNKFPWBDKHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O3S/c1-6(2)16-10(14-15-11(16)20(12,18)19)8-5-13-7(3)4-9(8)17/h4-6H,1-3H3,(H,13,17).
What are the key properties of 5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 316.77 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 136966660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).