1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide

C15H19FN4O2 — CID 46858088

IUPAC1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide
SMILESCOCCCNC(=O)c1nnn(-c2ccc(C)c(F)c2)c1C
InChIInChI=1S/C15H19FN4O2/c1-10-5-6-12(9-13(10)16)20-11(2)14(18-19-20)15(21)17-7-4-8-22-3/h5-6,9H,4,7-8H2,1-3H3,(H,17,21)
InChIKeyWFRRRHUBAWETCG-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.79
Rot. Bonds6

About 1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide

1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide (PubChem CID 46858088) has the molecular formula C15H19FN4O2 and a molecular weight of 306.34 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide
PubChem CID46858088
Molecular FormulaC15H19FN4O2
Molecular Weight306.34 g/mol
Exact Mass306.15
IUPAC Name1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide
SMILESCOCCCNC(=O)c1nnn(-c2ccc(C)c(F)c2)c1C
InChIInChI=1S/C15H19FN4O2/c1-10-5-6-12(9-13(10)16)20-11(2)14(18-19-20)15(21)17-7-4-8-22-3/h5-6,9H,4,7-8H2,1-3H3,(H,17,21)
InChIKeyWFRRRHUBAWETCG-UHFFFAOYSA-N
XLogP1.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.79
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

1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671075
N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 55598581
N-(3,4-dimethylphenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7246289
1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 46858085
1-(3-fluoro-4-methylphenyl)-N-(4-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7246369
N-[(3-ethoxyphenyl)methyl]-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 46858061
1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide
CID 46858155
1-(3-chlorophenyl)-N-(3-ethoxypropyl)-5-methyltriazole-4-carboxamide
CID 46858042
1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide
CID 55888670
1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide
CID 138002510
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
N-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 27234925

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide (CID 46858088) is 1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide is COCCCNC(=O)c1nnn(-c2ccc(C)c(F)c2)c1C.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide?
The InChIKey is WFRRRHUBAWETCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O2/c1-10-5-6-12(9-13(10)16)20-11(2)14(18-19-20)15(21)17-7-4-8-22-3/h5-6,9H,4,7-8H2,1-3H3,(H,17,21).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide?
1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide has a molecular weight of 306.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 46858088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).