1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid

C12H11BrFN3O2 — CID 43652600

IUPAC1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1ccc(F)cc1Br
InChIInChI=1S/C12H11BrFN3O2/c1-2-3-10-15-11(12(18)19)16-17(10)9-5-4-7(14)6-8(9)13/h4-6H,2-3H2,1H3,(H,18,19)
InChIKeyWFTZTQPZRWZCCB-UHFFFAOYSA-N
MW328.14 g/mol
LogP2.82
Rot. Bonds4

About 1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid

1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652600) has the molecular formula C12H11BrFN3O2 and a molecular weight of 328.14 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652600
Molecular FormulaC12H11BrFN3O2
Molecular Weight328.14 g/mol
Exact Mass327.00
IUPAC Name1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1ccc(F)cc1Br
InChIInChI=1S/C12H11BrFN3O2/c1-2-3-10-15-11(12(18)19)16-17(10)9-5-4-7(14)6-8(9)13/h4-6H,2-3H2,1H3,(H,18,19)
InChIKeyWFTZTQPZRWZCCB-UHFFFAOYSA-N
XLogP2.82
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 25592270
Methyl 1-(4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylate
CID 56661571
Methyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 56668422
Methyl 5-butyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
CID 56668423
Methyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
CID 56668424
1-(3-fluorophenyl)-5-(propan-2-yl)-1H-1,2,4-triazole-3-carboxylic acid
CID 43652394
5-Methyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid
CID 22064626
5-ethyl-1-(2-fluorophenyl)-1H-1,2,4-triazole-3-carboxylic acid
CID 43652405
5-ethyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid
CID 43652519
5-methyl-1-phenyl-1H-[1,2,4]triazole-3-carboxylic acid methyl ester
CID 13411639
Methyl 5-ethyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
CID 53465580
1-(3-fluorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 16767509

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid (CID 43652600) is 1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid is CCCc1nc(C(=O)O)nn1-c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is WFTZTQPZRWZCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2/c1-2-3-10-15-11(12(18)19)16-17(10)9-5-4-7(14)6-8(9)13/h4-6H,2-3H2,1H3,(H,18,19).
What are the key properties of 1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 328.14 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).