5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide

C18H19ClF3N7O2S — CID 85472264

IUPAC5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cn1
InChIInChI=1S/C18H19ClF3N7O2S/c1-17(2,3)29-32(30,31)13-5-4-9(8-24-13)14-11(18(20,21)22)6-10(7-12(14)19)25-16-26-15(23)27-28-16/h4-8,29H,1-3H3,(H4,23,25,26,27,28)
InChIKeyIEXBIMUFTKNJHA-UHFFFAOYSA-N
MW489.91 g/mol
LogP3.94
Rot. Bonds5

About 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide

5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide (PubChem CID 85472264) has the molecular formula C18H19ClF3N7O2S and a molecular weight of 489.91 g/mol. Its IUPAC name is 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide.

Molecular Properties

Compound Name5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide
PubChem CID85472264
Molecular FormulaC18H19ClF3N7O2S
Molecular Weight489.91 g/mol
Exact Mass489.10
IUPAC Name5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cn1
InChIInChI=1S/C18H19ClF3N7O2S/c1-17(2,3)29-32(30,31)13-5-4-9(8-24-13)14-11(18(20,21)22)6-10(7-12(14)19)25-16-26-15(23)27-28-16/h4-8,29H,1-3H3,(H4,23,25,26,27,28)
InChIKeyIEXBIMUFTKNJHA-UHFFFAOYSA-N
XLogP3.94
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide?
The IUPAC name of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide (CID 85472264) is 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide.
What is the SMILES notation for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide?
The canonical SMILES for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cn1.
What is the InChIKey of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide?
The InChIKey is IEXBIMUFTKNJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N7O2S/c1-17(2,3)29-32(30,31)13-5-4-9(8-24-13)14-11(18(20,21)22)6-10(7-12(14)19)25-16-26-15(23)27-28-16/h4-8,29H,1-3H3,(H4,23,25,26,27,28).
What are the key properties of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide?
5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide has a molecular weight of 489.91 g/mol, XLogP of 3.94, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide is sourced from PubChem (CID 85472264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).