1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid

C12H11BrFN3O2 — CID 65436372

IUPAC1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1-c1ccc(Br)c(F)c1
InChIInChI=1S/C12H11BrFN3O2/c1-6(2)11-10(12(18)19)15-16-17(11)7-3-4-8(13)9(14)5-7/h3-6H,1-2H3,(H,18,19)
InChIKeyPTVGLZWXWNNESW-UHFFFAOYSA-N
MW328.14 g/mol
LogP2.99
Rot. Bonds3

About 1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid

1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 65436372) has the molecular formula C12H11BrFN3O2 and a molecular weight of 328.14 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID65436372
Molecular FormulaC12H11BrFN3O2
Molecular Weight328.14 g/mol
Exact Mass327.00
IUPAC Name1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1-c1ccc(Br)c(F)c1
InChIInChI=1S/C12H11BrFN3O2/c1-6(2)11-10(12(18)19)15-16-17(11)7-3-4-8(13)9(14)5-7/h3-6H,1-2H3,(H,18,19)
InChIKeyPTVGLZWXWNNESW-UHFFFAOYSA-N
XLogP2.99
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 102854095
1-(2-bromo-5-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 107626220
1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325066
5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 62816771
1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325155
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43154939
1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 107622126
1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325114
5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940254
1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
CID 102604866
1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 63334289
1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid
CID 65437037

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid (CID 65436372) is 1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1-c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is PTVGLZWXWNNESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2/c1-6(2)11-10(12(18)19)15-16-17(11)7-3-4-8(13)9(14)5-7/h3-6H,1-2H3,(H,18,19).
What are the key properties of 1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 328.14 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 65436372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).