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

C13H13ClFN3O2 — CID 107886077

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H13ClFN3O2/c1-2-3-11-12(13(19)20)16-17-18(11)7-8-4-5-9(14)10(15)6-8/h4-6H,2-3,7H2,1H3,(H,19,20)
InChIKeyODIWFRXOXIDPDW-UHFFFAOYSA-N
MW297.72 g/mol
LogP2.77
Rot. Bonds5

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

1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid (PubChem CID 107886077) has the molecular formula C13H13ClFN3O2 and a molecular weight of 297.72 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
PubChem CID107886077
Molecular FormulaC13H13ClFN3O2
Molecular Weight297.72 g/mol
Exact Mass297.07
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H13ClFN3O2/c1-2-3-11-12(13(19)20)16-17-18(11)7-8-4-5-9(14)10(15)6-8/h4-6H,2-3,7H2,1H3,(H,19,20)
InChIKeyODIWFRXOXIDPDW-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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid (CID 107886077) is 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is ODIWFRXOXIDPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2/c1-2-3-11-12(13(19)20)16-17-18(11)7-8-4-5-9(14)10(15)6-8/h4-6H,2-3,7H2,1H3,(H,19,20).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid?
1-[(4-chloro-3-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-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 107886077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).