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

C15H14F2N6O2S — CID 5330809

IUPAC4-[[5-amino-1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1Cc1c(F)cccc1F
InChIInChI=1S/C15H14F2N6O2S/c16-12-2-1-3-13(17)11(12)8-23-14(18)21-15(22-23)20-9-4-6-10(7-5-9)26(19,24)25/h1-7H,8H2,(H2,19,24,25)(H3,18,20,21,22)
InChIKeyYWEKAQYXDFMHKY-UHFFFAOYSA-N
MW380.38 g/mol
LogP1.58
Rot. Bonds5

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

4-[[5-amino-1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 5330809) has the molecular formula C15H14F2N6O2S and a molecular weight of 380.38 g/mol. Its IUPAC name is 4-[[5-amino-1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
PubChem CID5330809
Molecular FormulaC15H14F2N6O2S
Molecular Weight380.38 g/mol
Exact Mass380.09
IUPAC Name4-[[5-amino-1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1Cc1c(F)cccc1F
InChIInChI=1S/C15H14F2N6O2S/c16-12-2-1-3-13(17)11(12)8-23-14(18)21-15(22-23)20-9-4-6-10(7-5-9)26(19,24)25/h1-7H,8H2,(H2,19,24,25)(H3,18,20,21,22)
InChIKeyYWEKAQYXDFMHKY-UHFFFAOYSA-N
XLogP1.58
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

Cdk1/2 Inhibitor III
CID 5330812
Jnj-7706621
CID 5330790
4-[[5-Amino-1-(2,3,6-trifluorobenzoyl)-1h-1,2,4-triazol-3-yl]amino]-benzenesulfonamide
CID 5330802
4-[5-Amino-1-(2,6-difluoro-benzenesulfonyl)-1H-[1,2,4]triazol-3-ylamino]-benzenesulfonamide
CID 5330810
5-Amino-3-[[4-(aminosulfonyl)phenyl]amino]-N-(2,6-difluorophenyl)-1H-1,2,4-triazole-1-carboxamide
CID 5330811
3-Amino-N-(2,6-difluorophenyl)-5-((4-sulfamoylphenyl)amino)-1H-1,2,4-triazole-1-carbothioamide
CID 5330814
N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide
CID 802528
4-[[1-(2,6-Difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 141143841
4-[[5-Amino-2-(2,6-difluorobenzenecarbothioyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 44398554
4-[[5-Amino-1-[(2,6-difluorophenyl)-hydroxymethyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 44450679
5-amino-N-(2,6-difluorophenyl)-3-(3-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide
CID 52941609
1-[5-Amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea
CID 155534247

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 5330809) is 4-[[5-amino-1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1Cc1c(F)cccc1F.
What is the InChIKey of 4-[[5-amino-1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The InChIKey is YWEKAQYXDFMHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N6O2S/c16-12-2-1-3-13(17)11(12)8-23-14(18)21-15(22-23)20-9-4-6-10(7-5-9)26(19,24)25/h1-7H,8H2,(H2,19,24,25)(H3,18,20,21,22).
What are the key properties of 4-[[5-amino-1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
4-[[5-amino-1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 380.38 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 5330809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).