1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid

C12H10BrF2N3O2 — CID 102854092

IUPAC1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1cc(Br)c(F)cc1F
InChIInChI=1S/C12H10BrF2N3O2/c1-2-3-9-11(12(19)20)16-17-18(9)10-4-6(13)7(14)5-8(10)15/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyDVUQMAQCJYSLEY-UHFFFAOYSA-N
MW346.13 g/mol
LogP2.96
Rot. Bonds4

About 1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid

1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid (PubChem CID 102854092) has the molecular formula C12H10BrF2N3O2 and a molecular weight of 346.13 g/mol. Its IUPAC name is 1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
PubChem CID102854092
Molecular FormulaC12H10BrF2N3O2
Molecular Weight346.13 g/mol
Exact Mass344.99
IUPAC Name1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1cc(Br)c(F)cc1F
InChIInChI=1S/C12H10BrF2N3O2/c1-2-3-9-11(12(19)20)16-17-18(9)10-4-6(13)7(14)5-8(10)15/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyDVUQMAQCJYSLEY-UHFFFAOYSA-N
XLogP2.96
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 82757686
1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 102854095
5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid
CID 43325169
1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 104724485
1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 43325118
1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid
CID 114260555
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid
CID 43325121
1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid
CID 43381081
1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid
CID 61074868
1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 53193049
5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 62816771
5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid
CID 43381065

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid (CID 102854092) is 1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1-c1cc(Br)c(F)cc1F.
What is the InChIKey of 1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid?
The InChIKey is DVUQMAQCJYSLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2N3O2/c1-2-3-9-11(12(19)20)16-17-18(9)10-4-6(13)7(14)5-8(10)15/h4-5H,2-3H2,1H3,(H,19,20).
What are the key properties of 1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid?
1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid has a molecular weight of 346.13 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 102854092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).