1-(4-fluorophenyl)-5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]triazole-4-carboxamide

C21H19FN8O2 — CID 55653087

IUPAC1-(4-fluorophenyl)-5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(NC(=O)C(C)n3cncn3)cc2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C21H19FN8O2/c1-13-19(27-28-30(13)18-9-3-15(22)4-10-18)21(32)26-17-7-5-16(6-8-17)25-20(31)14(2)29-12-23-11-24-29/h3-12,14H,1-2H3,(H,25,31)(H,26,32)
InChIKeyUBRICLDXSDVTIR-UHFFFAOYSA-N
MW434.44 g/mol
LogP2.76
Rot. Bonds6

About 1-(4-fluorophenyl)-5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]triazole-4-carboxamide

1-(4-fluorophenyl)-5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]triazole-4-carboxamide (PubChem CID 55653087) has the molecular formula C21H19FN8O2 and a molecular weight of 434.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]triazole-4-carboxamide
PubChem CID55653087
Molecular FormulaC21H19FN8O2
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Name1-(4-fluorophenyl)-5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(NC(=O)C(C)n3cncn3)cc2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C21H19FN8O2/c1-13-19(27-28-30(13)18-9-3-15(22)4-10-18)21(32)26-17-7-5-16(6-8-17)25-20(31)14(2)29-12-23-11-24-29/h3-12,14H,1-2H3,(H,25,31)(H,26,32)
InChIKeyUBRICLDXSDVTIR-UHFFFAOYSA-N
XLogP2.76
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-fluorophenyl)-5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxamide
CID 9151696
N-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150259
N-(4-chlorophenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2141048
1-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654311
4-pyrazol-1-yl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 43071024
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]thiophene-2-carboxamide
CID 43071036
2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46439736
1-(4-fluorophenyl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-5-methyltriazole-4-carboxamide
CID 55891897
ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 112819968
6-oxo-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1H-pyridazine-3-carboxamide
CID 43071048
2,3-dichloro-N-[4-[[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]benzamide
CID 32597299

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]triazole-4-carboxamide (CID 55653087) is 1-(4-fluorophenyl)-5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]triazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(NC(=O)C(C)n3cncn3)cc2)nnn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]triazole-4-carboxamide?
The InChIKey is UBRICLDXSDVTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN8O2/c1-13-19(27-28-30(13)18-9-3-15(22)4-10-18)21(32)26-17-7-5-16(6-8-17)25-20(31)14(2)29-12-23-11-24-29/h3-12,14H,1-2H3,(H,25,31)(H,26,32).
What are the key properties of 1-(4-fluorophenyl)-5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]triazole-4-carboxamide?
1-(4-fluorophenyl)-5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]triazole-4-carboxamide has a molecular weight of 434.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 55653087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).