4-[[5-amino-1-(2,3,6-trifluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide

C15H11F3N6O3S — CID 5330802

IUPAC4-[[5-amino-1-(2,3,6-trifluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)ccc(F)c1F
InChIInChI=1S/C15H11F3N6O3S/c16-9-5-6-10(17)12(18)11(9)13(25)24-14(19)22-15(23-24)21-7-1-3-8(4-2-7)28(20,26)27/h1-6H,(H2,20,26,27)(H3,19,21,22,23)
InChIKeyBNYGGUDOWVFAQH-UHFFFAOYSA-N
MW412.35 g/mol
LogP1.36
Rot. Bonds4

About 4-[[5-amino-1-(2,3,6-trifluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide

4-[[5-amino-1-(2,3,6-trifluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 5330802) has the molecular formula C15H11F3N6O3S and a molecular weight of 412.35 g/mol. Its IUPAC name is 4-[[5-amino-1-(2,3,6-trifluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-(2,3,6-trifluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
PubChem CID5330802
Molecular FormulaC15H11F3N6O3S
Molecular Weight412.35 g/mol
Exact Mass412.06
IUPAC Name4-[[5-amino-1-(2,3,6-trifluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)ccc(F)c1F
InChIInChI=1S/C15H11F3N6O3S/c16-9-5-6-10(17)12(18)11(9)13(25)24-14(19)22-15(23-24)21-7-1-3-8(4-2-7)28(20,26)27/h1-6H,(H2,20,26,27)(H3,19,21,22,23)
InChIKeyBNYGGUDOWVFAQH-UHFFFAOYSA-N
XLogP1.36
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[[5-amino-1-(2,3,6-trifluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

Jnj-7706621
CID 5330790
4-[[5-Amino-1-(2,6-difluoro-3-methylbenzoyl)-1h-1,2,4-triazol-3-yl]amino]-benzenesulfonamide
CID 5330800
4-((5-Amino-1-benzoyl-1H-1,2,4-triazol-3-yl)amino)benzenesulfonamide
CID 5330789
4-(5-amino-1-(2,4-dimethylthiophene-5-carbonyl)-1H-1,2,4-triazol-3-ylamino)benzenesulfonamide
CID 5330805
4-{[5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino}-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 5330807
1-(2,6-difluorobenzoyl)-N3-[4-(piperidin-1-ylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 5330808
5-Amino-3-[[4-(aminosulfonyl)phenyl]amino]-N-(2,6-difluorophenyl)-1H-1,2,4-triazole-1-carboxamide
CID 5330811
4-[[3-Amino-1-(2,6-difluoro-3-methylbenzoyl)-1h-1,2,4-triazol-5-yl]amino]-benzenesulfonamide
CID 5330813
4-[[1-(2,6-Difluoro-3-methylbenzoyl)-5-methyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 44398371
2-amino-N-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)phenylsulfonyl)acetamide
CID 11525251
N-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)phenylsulfonyl)-3-morpholinopropanamide
CID 11533897
N-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)phenylsulfonyl)-2-(2-methoxyethoxy)acetamide
CID 11562531

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-(2,3,6-trifluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-(2,3,6-trifluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 5330802) is 4-[[5-amino-1-(2,3,6-trifluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-(2,3,6-trifluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-(2,3,6-trifluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide is Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)ccc(F)c1F.
What is the InChIKey of 4-[[5-amino-1-(2,3,6-trifluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The InChIKey is BNYGGUDOWVFAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N6O3S/c16-9-5-6-10(17)12(18)11(9)13(25)24-14(19)22-15(23-24)21-7-1-3-8(4-2-7)28(20,26)27/h1-6H,(H2,20,26,27)(H3,19,21,22,23).
What are the key properties of 4-[[5-amino-1-(2,3,6-trifluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
4-[[5-amino-1-(2,3,6-trifluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 412.35 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-(2,3,6-trifluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 5330802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).