3-(3,3-dimethyl-2-oxobutyl)sulfanyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

C14H20N4O3S2 — CID 75468140

IUPAC3-(3,3-dimethyl-2-oxobutyl)sulfanyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2nnc(SCC(=O)C(C)(C)C)n2c1
InChIInChI=1S/C14H20N4O3S2/c1-14(2,3)11(19)9-22-13-16-15-12-7-6-10(8-18(12)13)23(20,21)17(4)5/h6-8H,9H2,1-5H3
InChIKeyXFYSXYZGMUQYTI-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.69
Rot. Bonds5

About 3-(3,3-dimethyl-2-oxobutyl)sulfanyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

3-(3,3-dimethyl-2-oxobutyl)sulfanyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (PubChem CID 75468140) has the molecular formula C14H20N4O3S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2-oxobutyl)sulfanyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

Molecular Properties

Compound Name3-(3,3-dimethyl-2-oxobutyl)sulfanyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
PubChem CID75468140
Molecular FormulaC14H20N4O3S2
Molecular Weight356.47 g/mol
Exact Mass356.10
IUPAC Name3-(3,3-dimethyl-2-oxobutyl)sulfanyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2nnc(SCC(=O)C(C)(C)C)n2c1
InChIInChI=1S/C14H20N4O3S2/c1-14(2,3)11(19)9-22-13-16-15-12-7-6-10(8-18(12)13)23(20,21)17(4)5/h6-8H,9H2,1-5H3
InChIKeyXFYSXYZGMUQYTI-UHFFFAOYSA-N
XLogP1.69
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2-oxobutyl)sulfanyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The IUPAC name of 3-(3,3-dimethyl-2-oxobutyl)sulfanyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (CID 75468140) is 3-(3,3-dimethyl-2-oxobutyl)sulfanyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.
What is the SMILES notation for 3-(3,3-dimethyl-2-oxobutyl)sulfanyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The canonical SMILES for 3-(3,3-dimethyl-2-oxobutyl)sulfanyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is CN(C)S(=O)(=O)c1ccc2nnc(SCC(=O)C(C)(C)C)n2c1.
What is the InChIKey of 3-(3,3-dimethyl-2-oxobutyl)sulfanyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The InChIKey is XFYSXYZGMUQYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S2/c1-14(2,3)11(19)9-22-13-16-15-12-7-6-10(8-18(12)13)23(20,21)17(4)5/h6-8H,9H2,1-5H3.
What are the key properties of 3-(3,3-dimethyl-2-oxobutyl)sulfanyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
3-(3,3-dimethyl-2-oxobutyl)sulfanyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide has a molecular weight of 356.47 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2-oxobutyl)sulfanyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is sourced from PubChem (CID 75468140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).