4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide

C15H12F4N6O2S — CID 118632576

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESNc1nc(Nc2cc(F)c(-c3ccc(S(N)(=O)=O)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H12F4N6O2S/c16-11-6-8(22-14-23-13(20)24-25-14)5-10(15(17,18)19)12(11)7-1-3-9(4-2-7)28(21,26)27/h1-6H,(H2,21,26,27)(H4,20,22,23,24,25)
InChIKeyPOFOQFBVWBLHFM-UHFFFAOYSA-N
MW416.36 g/mol
LogP2.60
Rot. Bonds4

About 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 118632576) has the molecular formula C15H12F4N6O2S and a molecular weight of 416.36 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID118632576
Molecular FormulaC15H12F4N6O2S
Molecular Weight416.36 g/mol
Exact Mass416.07
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESNc1nc(Nc2cc(F)c(-c3ccc(S(N)(=O)=O)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H12F4N6O2S/c16-11-6-8(22-14-23-13(20)24-25-14)5-10(15(17,18)19)12(11)7-1-3-9(4-2-7)28(21,26)27/h1-6H,(H2,21,26,27)(H4,20,22,23,24,25)
InChIKeyPOFOQFBVWBLHFM-UHFFFAOYSA-N
XLogP2.60
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide 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

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 85470227
3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632506
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate
CID 118632574
3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
CID 141413835
3-N-[3-fluoro-4-(4-methanimidoylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632580
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
CID 118624843
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide
CID 90391408
3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118625103
3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141413826
3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470278
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide
CID 85469997
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 118625095

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide (CID 118632576) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide is Nc1nc(Nc2cc(F)c(-c3ccc(S(N)(=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-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is POFOQFBVWBLHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N6O2S/c16-11-6-8(22-14-23-13(20)24-25-14)5-10(15(17,18)19)12(11)7-1-3-9(4-2-7)28(21,26)27/h1-6H,(H2,21,26,27)(H4,20,22,23,24,25).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 416.36 g/mol, XLogP of 2.60, 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-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 118632576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).