5-(1-methyl-2-oxo-4-pyridinyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride

C11H13ClN4O3S — CID 114040021

IUPAC5-(1-methyl-2-oxo-4-pyridinyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCn1c(-c2ccn(C)c(=O)c2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C11H13ClN4O3S/c1-3-5-16-10(13-14-11(16)20(12,18)19)8-4-6-15(2)9(17)7-8/h4,6-7H,3,5H2,1-2H3
InChIKeyHRVGTVFWEXQMMW-UHFFFAOYSA-N
MW316.77 g/mol
LogP0.98
Rot. Bonds4

About 5-(1-methyl-2-oxo-4-pyridinyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride

5-(1-methyl-2-oxo-4-pyridinyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 114040021) has the molecular formula C11H13ClN4O3S and a molecular weight of 316.77 g/mol. Its IUPAC name is 5-(1-methyl-2-oxo-4-pyridinyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(1-methyl-2-oxo-4-pyridinyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID114040021
Molecular FormulaC11H13ClN4O3S
Molecular Weight316.77 g/mol
Exact Mass316.04
IUPAC Name5-(1-methyl-2-oxo-4-pyridinyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCn1c(-c2ccn(C)c(=O)c2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C11H13ClN4O3S/c1-3-5-16-10(13-14-11(16)20(12,18)19)8-4-6-15(2)9(17)7-8/h4,6-7H,3,5H2,1-2H3
InChIKeyHRVGTVFWEXQMMW-UHFFFAOYSA-N
XLogP0.98
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(5-Methanesulfonyl-4-methyl-4H-[1,2,4]triazol-3-yl)-1H-pyridin-2-one
CID 24851813
4-(4-Methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)-1-(2-trimethylsilylethoxymethyl)pyridin-2-one
CID 24851814
4-(5-Methanesulfonyl-4-methyl-4H-[1,2,4]triazol-3-yl)-1-methyl-1H-pyridin-2-one
CID 24851817
1-Methyl-4-(4-methyl-5-methylsulfanyl-4h-[1,2,4]triazol-3-yl)-1h-pyridin-2-one
CID 24852061
1-methyl-4-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)-2H-pyridine
CID 141204986
4-(5-Butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methylpyridin-2-one
CID 156448127
4-(4-Ethyl-1,2,4-triazol-3-yl)-1-methylpyridin-2-one
CID 108107344
1-Methyl-4-(4-propyl-1,2,4-triazol-3-yl)pyridin-2-one
CID 108107346
3-(1-methyl-2-oxo-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride
CID 108107381
4-(2-methoxyethyl)-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 108107382
4-(2-Methoxyethyl)-5-(1-methyl-2-oxo-4-pyridinyl)-1,2,4-triazole-3-sulfonyl chloride
CID 108107383
5-(1-Methyl-2-oxo-4-pyridinyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 108107384

Frequently Asked Questions

What is the IUPAC name of 5-(1-methyl-2-oxo-4-pyridinyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(1-methyl-2-oxo-4-pyridinyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride (CID 114040021) is 5-(1-methyl-2-oxo-4-pyridinyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(1-methyl-2-oxo-4-pyridinyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(1-methyl-2-oxo-4-pyridinyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride is CCCn1c(-c2ccn(C)c(=O)c2)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(1-methyl-2-oxo-4-pyridinyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is HRVGTVFWEXQMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O3S/c1-3-5-16-10(13-14-11(16)20(12,18)19)8-4-6-15(2)9(17)7-8/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 5-(1-methyl-2-oxo-4-pyridinyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
5-(1-methyl-2-oxo-4-pyridinyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 316.77 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methyl-2-oxo-4-pyridinyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 114040021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).