4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid

C15H11ClF3N5O3S — CID 118624843

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)O)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H11ClF3N5O3S/c16-11-6-8(21-14-22-13(20)23-24-14)5-10(15(17,18)19)12(11)7-1-3-9(4-2-7)28(25,26)27/h1-6H,(H,25,26,27)(H4,20,21,22,23,24)
InChIKeyAMVKBVRKRSOHNW-UHFFFAOYSA-N
MW433.80 g/mol
LogP3.72
Rot. Bonds4

About 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid (PubChem CID 118624843) has the molecular formula C15H11ClF3N5O3S and a molecular weight of 433.80 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
PubChem CID118624843
Molecular FormulaC15H11ClF3N5O3S
Molecular Weight433.80 g/mol
Exact Mass433.02
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)O)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H11ClF3N5O3S/c16-11-6-8(21-14-22-13(20)23-24-14)5-10(15(17,18)19)12(11)7-1-3-9(4-2-7)28(25,26)27/h1-6H,(H,25,26,27)(H4,20,21,22,23,24)
InChIKeyAMVKBVRKRSOHNW-UHFFFAOYSA-N
XLogP3.72
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.80
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid 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 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid (CID 118624843) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid is Nc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)O)cc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid?
The InChIKey is AMVKBVRKRSOHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N5O3S/c16-11-6-8(21-14-22-13(20)23-24-14)5-10(15(17,18)19)12(11)7-1-3-9(4-2-7)28(25,26)27/h1-6H,(H,25,26,27)(H4,20,21,22,23,24).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid has a molecular weight of 433.80 g/mol, XLogP of 3.72, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid is sourced from PubChem (CID 118624843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).