1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide

C21H28N6O2S — CID 86934861

IUPAC1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1
InChIInChI=1S/C21H28N6O2S/c1-14-19(15(2)27(24-14)21(3,4)5)30(28,29)25-17-11-9-16(10-12-17)20-23-22-18-8-6-7-13-26(18)20/h9-12,25H,6-8,13H2,1-5H3
InChIKeyBAJUSXZVNPIRHS-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.65
Rot. Bonds4

About 1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide

1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide (PubChem CID 86934861) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide
PubChem CID86934861
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Name1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1
InChIInChI=1S/C21H28N6O2S/c1-14-19(15(2)27(24-14)21(3,4)5)30(28,29)25-17-11-9-16(10-12-17)20-23-22-18-8-6-7-13-26(18)20/h9-12,25H,6-8,13H2,1-5H3
InChIKeyBAJUSXZVNPIRHS-UHFFFAOYSA-N
XLogP3.65
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide (CID 86934861) is 1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide is Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1.
What is the InChIKey of 1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide?
The InChIKey is BAJUSXZVNPIRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-14-19(15(2)27(24-14)21(3,4)5)30(28,29)25-17-11-9-16(10-12-17)20-23-22-18-8-6-7-13-26(18)20/h9-12,25H,6-8,13H2,1-5H3.
What are the key properties of 1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide?
1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide has a molecular weight of 428.56 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 86934861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).