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

C12H11F2N3O2 — CID 43325118

IUPAC1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2N3O2/c1-2-3-10-11(12(18)19)15-16-17(10)7-4-5-8(13)9(14)6-7/h4-6H,2-3H2,1H3,(H,18,19)
InChIKeyVDKCMJUYPUTMLW-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.20
Rot. Bonds4

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

1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid (PubChem CID 43325118) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
PubChem CID43325118
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2N3O2/c1-2-3-10-11(12(18)19)15-16-17(10)7-4-5-8(13)9(14)6-7/h4-6H,2-3H2,1H3,(H,18,19)
InChIKeyVDKCMJUYPUTMLW-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid (CID 43325118) is 1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1-c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid?
The InChIKey is VDKCMJUYPUTMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-2-3-10-11(12(18)19)15-16-17(10)7-4-5-8(13)9(14)6-7/h4-6H,2-3H2,1H3,(H,18,19).
What are the key properties of 1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid?
1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 43325118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).