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

C13H11BrN4O2 — CID 107800403

IUPAC1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1cc(Br)ccc1C#N
InChIInChI=1S/C13H11BrN4O2/c1-2-3-11-16-12(13(19)20)17-18(11)10-6-9(14)5-4-8(10)7-15/h4-6H,2-3H2,1H3,(H,19,20)
InChIKeyYDBSWVBZXRAVPX-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.55
Rot. Bonds4

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

1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 107800403) has the molecular formula C13H11BrN4O2 and a molecular weight of 335.16 g/mol. Its IUPAC name is 1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
PubChem CID107800403
Molecular FormulaC13H11BrN4O2
Molecular Weight335.16 g/mol
Exact Mass334.01
IUPAC Name1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1cc(Br)ccc1C#N
InChIInChI=1S/C13H11BrN4O2/c1-2-3-11-16-12(13(19)20)17-18(11)10-6-9(14)5-4-8(10)7-15/h4-6H,2-3H2,1H3,(H,19,20)
InChIKeyYDBSWVBZXRAVPX-UHFFFAOYSA-N
XLogP2.55
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652600
1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652629
1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652683
1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652302
1-(2,5-dichloro-4-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 104727978
ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate
CID 114203807
1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652436
1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 81267147
1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652644
5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid
CID 107645779
1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43806727
1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 62812225

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid (CID 107800403) is 1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid is CCCc1nc(C(=O)O)nn1-c1cc(Br)ccc1C#N.
What is the InChIKey of 1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is YDBSWVBZXRAVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O2/c1-2-3-11-16-12(13(19)20)17-18(11)10-6-9(14)5-4-8(10)7-15/h4-6H,2-3H2,1H3,(H,19,20).
What are the key properties of 1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 335.16 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 107800403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).