1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide

C13H15FN4OS — CID 86928675

IUPAC1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide
SMILESCSCCNC(=O)c1nnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C13H15FN4OS/c1-9-12(13(19)15-7-8-20-2)16-17-18(9)11-5-3-10(14)4-6-11/h3-6H,7-8H2,1-2H3,(H,15,19)
InChIKeyZSFHVGWQWITELF-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.81
Rot. Bonds5

About 1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide

1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide (PubChem CID 86928675) has the molecular formula C13H15FN4OS and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide
PubChem CID86928675
Molecular FormulaC13H15FN4OS
Molecular Weight294.36 g/mol
Exact Mass294.10
IUPAC Name1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide
SMILESCSCCNC(=O)c1nnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C13H15FN4OS/c1-9-12(13(19)15-7-8-20-2)16-17-18(9)11-5-3-10(14)4-6-11/h3-6H,7-8H2,1-2H3,(H,15,19)
InChIKeyZSFHVGWQWITELF-UHFFFAOYSA-N
XLogP1.81
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 55598581
N-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 78856391
1-(4-bromophenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858215
1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyltriazole-4-carboxamide
CID 4874239
1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide
CID 55888670
N-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150259
1-(4-fluorophenyl)-5-methyl-N-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide
CID 86942171
1-(4-fluorophenyl)-5-methyl-N-[(4-methylpiperidin-4-yl)methyl]triazole-4-carboxamide
CID 167875511
N-(4-chlorophenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2141048
1-(4-fluorophenyl)-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
CID 6464147
1-(4-fluorophenyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide
CID 55803536
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide (CID 86928675) is 1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide is CSCCNC(=O)c1nnn(-c2ccc(F)cc2)c1C.
What is the InChIKey of 1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide?
The InChIKey is ZSFHVGWQWITELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4OS/c1-9-12(13(19)15-7-8-20-2)16-17-18(9)11-5-3-10(14)4-6-11/h3-6H,7-8H2,1-2H3,(H,15,19).
What are the key properties of 1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide?
1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide has a molecular weight of 294.36 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide is sourced from PubChem (CID 86928675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).