1-hexyltriazole-4-carboxylic acid

C9H15N3O2 — CID 62060578

IUPAC1-hexyltriazole-4-carboxylic acid
SMILESCCCCCCn1cc(C(=O)O)nn1
InChIInChI=1S/C9H15N3O2/c1-2-3-4-5-6-12-7-8(9(13)14)10-11-12/h7H,2-6H2,1H3,(H,13,14)
InChIKeyBBRRSVUYCYEGSU-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.56
Rot. Bonds6

About 1-hexyltriazole-4-carboxylic acid

1-hexyltriazole-4-carboxylic acid (PubChem CID 62060578) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 1-hexyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-hexyltriazole-4-carboxylic acid
PubChem CID62060578
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name1-hexyltriazole-4-carboxylic acid
SMILESCCCCCCn1cc(C(=O)O)nn1
InChIInChI=1S/C9H15N3O2/c1-2-3-4-5-6-12-7-8(9(13)14)10-11-12/h7H,2-6H2,1H3,(H,13,14)
InChIKeyBBRRSVUYCYEGSU-UHFFFAOYSA-N
XLogP1.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyltriazole-4-carboxylic acid?
The IUPAC name of 1-hexyltriazole-4-carboxylic acid (CID 62060578) is 1-hexyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-hexyltriazole-4-carboxylic acid?
The canonical SMILES for 1-hexyltriazole-4-carboxylic acid is CCCCCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-hexyltriazole-4-carboxylic acid?
The InChIKey is BBRRSVUYCYEGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-2-3-4-5-6-12-7-8(9(13)14)10-11-12/h7H,2-6H2,1H3,(H,13,14).
What are the key properties of 1-hexyltriazole-4-carboxylic acid?
1-hexyltriazole-4-carboxylic acid has a molecular weight of 197.24 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyltriazole-4-carboxylic acid is sourced from PubChem (CID 62060578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).