5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid

C12H11F2N3O2 — CID 82204875

IUPAC5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2N3O2/c1-2-5-17-11(10(12(18)19)15-16-17)7-3-4-8(13)9(14)6-7/h3-4,6H,2,5H2,1H3,(H,18,19)
InChIKeyHABHCTUWMMXDOO-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.33
Rot. Bonds4

About 5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid

5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid (PubChem CID 82204875) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
PubChem CID82204875
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2N3O2/c1-2-5-17-11(10(12(18)19)15-16-17)7-3-4-8(13)9(14)6-7/h3-4,6H,2,5H2,1H3,(H,18,19)
InChIKeyHABHCTUWMMXDOO-UHFFFAOYSA-N
XLogP2.33
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210621
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid
CID 82204853
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid
CID 82205597
1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 94943927
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid
CID 94943980
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid
CID 82208170
ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate
CID 103105470
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid (CID 82204875) is 5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid is CCCn1nnc(C(=O)O)c1-c1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid?
The InChIKey is HABHCTUWMMXDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-2-5-17-11(10(12(18)19)15-16-17)7-3-4-8(13)9(14)6-7/h3-4,6H,2,5H2,1H3,(H,18,19).
What are the key properties of 5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid?
5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 82204875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).