N-(2-cyano-3-methylbutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

C13H18N6O2S — CID 590740

IUPACN-(2-cyano-3-methylbutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
SMILESCc1cc(C)n2nc(S(=O)(=O)NC(C)(C#N)C(C)C)nc2n1
InChIInChI=1S/C13H18N6O2S/c1-8(2)13(5,7-14)18-22(20,21)12-16-11-15-9(3)6-10(4)19(11)17-12/h6,8,18H,1-5H3
InChIKeyHKRKERHLHFPQOA-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.96
Rot. Bonds4

About N-(2-cyano-3-methylbutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

N-(2-cyano-3-methylbutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (PubChem CID 590740) has the molecular formula C13H18N6O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
PubChem CID590740
Molecular FormulaC13H18N6O2S
Molecular Weight322.39 g/mol
Exact Mass322.12
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
SMILESCc1cc(C)n2nc(S(=O)(=O)NC(C)(C#N)C(C)C)nc2n1
InChIInChI=1S/C13H18N6O2S/c1-8(2)13(5,7-14)18-22(20,21)12-16-11-15-9(3)6-10(4)19(11)17-12/h6,8,18H,1-5H3
InChIKeyHKRKERHLHFPQOA-UHFFFAOYSA-N
XLogP0.96
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (CID 590740) is N-(2-cyano-3-methylbutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is Cc1cc(C)n2nc(S(=O)(=O)NC(C)(C#N)C(C)C)nc2n1.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The InChIKey is HKRKERHLHFPQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2S/c1-8(2)13(5,7-14)18-22(20,21)12-16-11-15-9(3)6-10(4)19(11)17-12/h6,8,18H,1-5H3.
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
N-(2-cyano-3-methylbutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide has a molecular weight of 322.39 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is sourced from PubChem (CID 590740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).