1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide

C11H11FN4O — CID 90142504

IUPAC1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide
SMILESCc1cccc(F)c1Cn1cc(C(N)=O)nn1
InChIInChI=1S/C11H11FN4O/c1-7-3-2-4-9(12)8(7)5-16-6-10(11(13)17)14-15-16/h2-4,6H,5H2,1H3,(H2,13,17)
InChIKeyHQPVTQBCPTXBIG-UHFFFAOYSA-N
MW234.23 g/mol
LogP0.87
Rot. Bonds3

About 1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide

1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide (PubChem CID 90142504) has the molecular formula C11H11FN4O and a molecular weight of 234.23 g/mol. Its IUPAC name is 1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide
PubChem CID90142504
Molecular FormulaC11H11FN4O
Molecular Weight234.23 g/mol
Exact Mass234.09
IUPAC Name1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide
SMILESCc1cccc(F)c1Cn1cc(C(N)=O)nn1
InChIInChI=1S/C11H11FN4O/c1-7-3-2-4-9(12)8(7)5-16-6-10(11(13)17)14-15-16/h2-4,6H,5H2,1H3,(H2,13,17)
InChIKeyHQPVTQBCPTXBIG-UHFFFAOYSA-N
XLogP0.87
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide
CID 21282594
1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 21282641
1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(2-phenylethyl)triazole-4-carboxamide
CID 56885967
1-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 154805457
methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate
CID 42557640
[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanamine
CID 114933213
ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate
CID 142879522
2-amino-N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114933223
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
1-[(2,6-difluorophenyl)methyl]-N-methyltriazol-4-amine
CID 54446474
1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 42287454
1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide
CID 25461271

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide (CID 90142504) is 1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide is Cc1cccc(F)c1Cn1cc(C(N)=O)nn1.
What is the InChIKey of 1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide?
The InChIKey is HQPVTQBCPTXBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O/c1-7-3-2-4-9(12)8(7)5-16-6-10(11(13)17)14-15-16/h2-4,6H,5H2,1H3,(H2,13,17).
What are the key properties of 1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide?
1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide has a molecular weight of 234.23 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 90142504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).