1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid

C13H13Cl2N3O2 — CID 94943927

IUPAC1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2N3O2/c1-2-3-6-18-12(11(13(19)20)16-17-18)8-4-5-9(14)10(15)7-8/h4-5,7H,2-3,6H2,1H3,(H,19,20)
InChIKeyUSIRVNWOFZCFGQ-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.75
Rot. Bonds5

About 1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid

1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid (PubChem CID 94943927) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
PubChem CID94943927
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2N3O2/c1-2-3-6-18-12(11(13(19)20)16-17-18)8-4-5-9(14)10(15)7-8/h4-5,7H,2-3,6H2,1H3,(H,19,20)
InChIKeyUSIRVNWOFZCFGQ-UHFFFAOYSA-N
XLogP3.75
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid
CID 94943980
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
[1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol
CID 82205346
1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 82206330
5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid
CID 82205597
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid
CID 82202111
5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid
CID 82204853

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid (CID 94943927) is 1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid is CCCCn1nnc(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid?
The InChIKey is USIRVNWOFZCFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-2-3-6-18-12(11(13(19)20)16-17-18)8-4-5-9(14)10(15)7-8/h4-5,7H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid?
1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid has a molecular weight of 314.17 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94943927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).