1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid

C10H7ClFN3O2 — CID 21282641

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2c(F)cccc2Cl)nn1
InChIInChI=1S/C10H7ClFN3O2/c11-7-2-1-3-8(12)6(7)4-15-5-9(10(16)17)13-14-15/h1-3,5H,4H2,(H,16,17)
InChIKeyVYWRVJMXJSWKDJ-UHFFFAOYSA-N
MW255.64 g/mol
LogP1.82
Rot. Bonds3

About 1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid

1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid (PubChem CID 21282641) has the molecular formula C10H7ClFN3O2 and a molecular weight of 255.64 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid
PubChem CID21282641
Molecular FormulaC10H7ClFN3O2
Molecular Weight255.64 g/mol
Exact Mass255.02
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2c(F)cccc2Cl)nn1
InChIInChI=1S/C10H7ClFN3O2/c11-7-2-1-3-8(12)6(7)4-15-5-9(10(16)17)13-14-15/h1-3,5H,4H2,(H,16,17)
InChIKeyVYWRVJMXJSWKDJ-UHFFFAOYSA-N
XLogP1.82
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.64
LogP ≤ 51.82
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-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311302
1-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]ethanol
CID 81444206
4-(2-chloroethyl)-1-[(2-chloro-6-fluorophenyl)methyl]triazole
CID 62399901
1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide
CID 90142504
1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(2-phenylethyl)triazole-4-carboxamide
CID 56885967
ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 79970020
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone
CID 56885530
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-phenylacetamide
CID 19396536
1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide
CID 18146618
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid (CID 21282641) is 1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid is O=C(O)c1cn(Cc2c(F)cccc2Cl)nn1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is VYWRVJMXJSWKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3O2/c11-7-2-1-3-8(12)6(7)4-15-5-9(10(16)17)13-14-15/h1-3,5H,4H2,(H,16,17).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid?
1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 255.64 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 21282641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).