1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid

C12H11BrIN3O2 — CID 114260555

IUPAC1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1ccc(Br)c(I)c1
InChIInChI=1S/C12H11BrIN3O2/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)
InChIKeyWANWCBDBAXOICR-UHFFFAOYSA-N
MW436.05 g/mol
LogP3.29
Rot. Bonds4

About 1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid

1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid (PubChem CID 114260555) has the molecular formula C12H11BrIN3O2 and a molecular weight of 436.05 g/mol. Its IUPAC name is 1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid
PubChem CID114260555
Molecular FormulaC12H11BrIN3O2
Molecular Weight436.05 g/mol
Exact Mass434.91
IUPAC Name1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1ccc(Br)c(I)c1
InChIInChI=1S/C12H11BrIN3O2/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)
InChIKeyWANWCBDBAXOICR-UHFFFAOYSA-N
XLogP3.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.05
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 43325118
1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 82757686
5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid
CID 43325169
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid
CID 43325121
1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 102854092
5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201048
1-(6-bromonaphthalen-2-yl)-5-ethyltriazole-4-carboxylic acid
CID 81266807
1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 104724485
5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 82201038
5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid
CID 82201039
1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid
CID 82200980
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid (CID 114260555) is 1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1-c1ccc(Br)c(I)c1.
What is the InChIKey of 1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid?
The InChIKey is WANWCBDBAXOICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrIN3O2/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-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid?
1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid has a molecular weight of 436.05 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 114260555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).