1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid

C13H13ClFN3O2 — CID 102858558

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1cccc(Cl)c1F
InChIInChI=1S/C13H13ClFN3O2/c1-2-4-10-12(13(19)20)16-17-18(10)7-8-5-3-6-9(14)11(8)15/h3,5-6H,2,4,7H2,1H3,(H,19,20)
InChIKeyIHEOXSQPVKNGFR-UHFFFAOYSA-N
MW297.72 g/mol
LogP2.77
Rot. Bonds5

About 1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid

1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid (PubChem CID 102858558) has the molecular formula C13H13ClFN3O2 and a molecular weight of 297.72 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
PubChem CID102858558
Molecular FormulaC13H13ClFN3O2
Molecular Weight297.72 g/mol
Exact Mass297.07
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1cccc(Cl)c1F
InChIInChI=1S/C13H13ClFN3O2/c1-2-4-10-12(13(19)20)16-17-18(10)7-8-5-3-6-9(14)11(8)15/h3,5-6H,2,4,7H2,1H3,(H,19,20)
InChIKeyIHEOXSQPVKNGFR-UHFFFAOYSA-N
XLogP2.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109385
1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 107886077
1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 53193049
1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056127
1-[(2-fluoro-4-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 102878634
1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054581
1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 82204359
5-(aminomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103121711
1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid
CID 62054405
5-(2-aminoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103119176
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride
CID 70416921

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid (CID 102858558) is 1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1Cc1cccc(Cl)c1F.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is IHEOXSQPVKNGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2/c1-2-4-10-12(13(19)20)16-17-18(10)7-8-5-3-6-9(14)11(8)15/h3,5-6H,2,4,7H2,1H3,(H,19,20).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid?
1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid has a molecular weight of 297.72 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 102858558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).