3-[6-amino-5-(1,2,4-triazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide

C18H22N6O3S — CID 118470134

IUPAC3-[6-amino-5-(1,2,4-triazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-n2cncn2)c1
InChIInChI=1S/C18H22N6O3S/c1-12-4-5-14(28(26,27)23-9-18(2,3)25)7-15(12)13-6-16(17(19)21-8-13)24-11-20-10-22-24/h4-8,10-11,23,25H,9H2,1-3H3,(H2,19,21)
InChIKeyYBMKGRHRGCAQDY-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.27
Rot. Bonds6

About 3-[6-amino-5-(1,2,4-triazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide

3-[6-amino-5-(1,2,4-triazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide (PubChem CID 118470134) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-[6-amino-5-(1,2,4-triazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-(1,2,4-triazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
PubChem CID118470134
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name3-[6-amino-5-(1,2,4-triazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-n2cncn2)c1
InChIInChI=1S/C18H22N6O3S/c1-12-4-5-14(28(26,27)23-9-18(2,3)25)7-15(12)13-6-16(17(19)21-8-13)24-11-20-10-22-24/h4-8,10-11,23,25H,9H2,1-3H3,(H2,19,21)
InChIKeyYBMKGRHRGCAQDY-UHFFFAOYSA-N
XLogP1.27
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[6-amino-5-(1,2,4-triazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10112926, Example 60
CID 118470060
US10112926, Example 4.4
CID 118470198
3-[5-amino-6-(2-methyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470300
US10112926, Example 61
CID 118470391
3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470474
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470524
3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 126577433
3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 164609660
3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 164617956
3-[5-amino-6-(3-methylpyrazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 164628355
US9156811, Ddd86474
CID 58561375
US10479795, Example 134
CID 132259897

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(1,2,4-triazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[6-amino-5-(1,2,4-triazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide (CID 118470134) is 3-[6-amino-5-(1,2,4-triazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-(1,2,4-triazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-(1,2,4-triazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-n2cncn2)c1.
What is the InChIKey of 3-[6-amino-5-(1,2,4-triazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The InChIKey is YBMKGRHRGCAQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-12-4-5-14(28(26,27)23-9-18(2,3)25)7-15(12)13-6-16(17(19)21-8-13)24-11-20-10-22-24/h4-8,10-11,23,25H,9H2,1-3H3,(H2,19,21).
What are the key properties of 3-[6-amino-5-(1,2,4-triazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
3-[6-amino-5-(1,2,4-triazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide has a molecular weight of 402.48 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(1,2,4-triazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118470134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).