1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea

C15H14FN7O3S — CID 155534247

IUPAC1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea
SMILESNc1nc(NC(=O)Nc2ccc(F)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H14FN7O3S/c16-9-1-3-10(4-2-9)19-15(24)21-14-20-13(17)23(22-14)11-5-7-12(8-6-11)27(18,25)26/h1-8H,(H2,18,25,26)(H4,17,19,20,21,22,24)
InChIKeyZUCXZBVLICFTKO-UHFFFAOYSA-N
MW391.39 g/mol
LogP1.28
Rot. Bonds4

About 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea

1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 155534247) has the molecular formula C15H14FN7O3S and a molecular weight of 391.39 g/mol. Its IUPAC name is 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea
PubChem CID155534247
Molecular FormulaC15H14FN7O3S
Molecular Weight391.39 g/mol
Exact Mass391.09
IUPAC Name1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea
SMILESNc1nc(NC(=O)Nc2ccc(F)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H14FN7O3S/c16-9-1-3-10(4-2-9)19-15(24)21-14-20-13(17)23(22-14)11-5-7-12(8-6-11)27(18,25)26/h1-8H,(H2,18,25,26)(H4,17,19,20,21,22,24)
InChIKeyZUCXZBVLICFTKO-UHFFFAOYSA-N
XLogP1.28
TPSA158.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Cdk1/2 Inhibitor III
CID 5330812
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)benzenesulfonamide
CID 802147
5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide
CID 145998262
4-{[5-amino-1-(2,6-difluorobenzyl)-1H-1,2,4-triazol-3-yl]amino}benzenesulfonamide
CID 5330809
4-[[5-Amino-2-(2,6-difluorobenzenecarbothioyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 44398554
4-[[2-Amino-3-(2,6-difluorophenyl)sulfonyltetrazol-3-ium-5-yl]amino]benzenesulfonamide
CID 44398637
5-amino-N-(2,6-difluorophenyl)-3-(3-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide
CID 52941609
1-(4-Anilino-6-chloro-1,3,5-triazin-2-yl)-3-(4-sulfamoylphenyl)urea
CID 155523406
1-[5-Amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea
CID 155527018

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea (CID 155534247) is 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea is Nc1nc(NC(=O)Nc2ccc(F)cc2)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is ZUCXZBVLICFTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN7O3S/c16-9-1-3-10(4-2-9)19-15(24)21-14-20-13(17)23(22-14)11-5-7-12(8-6-11)27(18,25)26/h1-8H,(H2,18,25,26)(H4,17,19,20,21,22,24).
What are the key properties of 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea?
1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 391.39 g/mol, XLogP of 1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 155534247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).