1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide

C18H17FN4O — CID 53332740

IUPAC1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide
SMILESCCc1ccc(-n2cc(C(=O)NCc3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C18H17FN4O/c1-2-13-5-9-16(10-6-13)23-12-17(21-22-23)18(24)20-11-14-3-7-15(19)8-4-14/h3-10,12H,2,11H2,1H3,(H,20,24)
InChIKeyMKYRQPPVJASXQI-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.90
Rot. Bonds5

About 1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide

1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide (PubChem CID 53332740) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide
PubChem CID53332740
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide
SMILESCCc1ccc(-n2cc(C(=O)NCc3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C18H17FN4O/c1-2-13-5-9-16(10-6-13)23-12-17(21-22-23)18(24)20-11-14-3-7-15(19)8-4-14/h3-10,12H,2,11H2,1H3,(H,20,24)
InChIKeyMKYRQPPVJASXQI-UHFFFAOYSA-N
XLogP2.90
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylphenyl)-N-[(4-ethylphenyl)methyl]triazole-4-carboxamide
CID 53332726
N-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 38957071
1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide
CID 53332727
1-(4-ethylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide
CID 71802853
1-(4-ethylphenyl)-N-[(3-methylphenyl)methyl]triazole-4-carboxamide
CID 53332768
1-(4-ethylphenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 17015529
1-(4-fluoro-3-methylphenyl)-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 53332669
1-(4-ethylphenyl)triazole-4-carbonyl chloride
CID 91895179
1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide
CID 110922720
N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 13413916
N-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)triazole-4-carboxamide
CID 53332635
1-(4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylpentyl)triazole-4-carboxamide
CID 111480696

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide (CID 53332740) is 1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide is CCc1ccc(-n2cc(C(=O)NCc3ccc(F)cc3)nn2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is MKYRQPPVJASXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-2-13-5-9-16(10-6-13)23-12-17(21-22-23)18(24)20-11-14-3-7-15(19)8-4-14/h3-10,12H,2,11H2,1H3,(H,20,24).
What are the key properties of 1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 324.36 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 53332740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).