1-butyl-5-phenyltriazole-4-carboxylic acid

C13H15N3O2 — CID 82205223

IUPAC1-butyl-5-phenyltriazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C13H15N3O2/c1-2-3-9-16-12(10-7-5-4-6-8-10)11(13(17)18)14-15-16/h4-8H,2-3,9H2,1H3,(H,17,18)
InChIKeyLQEDGWIVTYYLMS-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.44
Rot. Bonds5

About 1-butyl-5-phenyltriazole-4-carboxylic acid

1-butyl-5-phenyltriazole-4-carboxylic acid (PubChem CID 82205223) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-butyl-5-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-phenyltriazole-4-carboxylic acid
PubChem CID82205223
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-butyl-5-phenyltriazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C13H15N3O2/c1-2-3-9-16-12(10-7-5-4-6-8-10)11(13(17)18)14-15-16/h4-8H,2-3,9H2,1H3,(H,17,18)
InChIKeyLQEDGWIVTYYLMS-UHFFFAOYSA-N
XLogP2.44
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-phenyltriazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-phenyltriazole-4-carboxylic acid (CID 82205223) is 1-butyl-5-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-phenyltriazole-4-carboxylic acid is CCCCn1nnc(C(=O)O)c1-c1ccccc1.
What is the InChIKey of 1-butyl-5-phenyltriazole-4-carboxylic acid?
The InChIKey is LQEDGWIVTYYLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-3-9-16-12(10-7-5-4-6-8-10)11(13(17)18)14-15-16/h4-8H,2-3,9H2,1H3,(H,17,18).
What are the key properties of 1-butyl-5-phenyltriazole-4-carboxylic acid?
1-butyl-5-phenyltriazole-4-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 82205223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).