1-butyl-5-prop-2-enyltriazole

C9H15N3 — CID 91094473

IUPAC1-butyl-5-prop-2-enyltriazole
SMILESC=CCc1cnnn1CCCC
InChIInChI=1S/C9H15N3/c1-3-5-7-12-9(6-4-2)8-10-11-12/h4,8H,2-3,5-7H2,1H3
InChIKeyXKMACZUTWGKHOD-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.81
Rot. Bonds5

About 1-butyl-5-prop-2-enyltriazole

1-butyl-5-prop-2-enyltriazole (PubChem CID 91094473) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-butyl-5-prop-2-enyltriazole.

Molecular Properties

Compound Name1-butyl-5-prop-2-enyltriazole
PubChem CID91094473
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name1-butyl-5-prop-2-enyltriazole
SMILESC=CCc1cnnn1CCCC
InChIInChI=1S/C9H15N3/c1-3-5-7-12-9(6-4-2)8-10-11-12/h4,8H,2-3,5-7H2,1H3
InChIKeyXKMACZUTWGKHOD-UHFFFAOYSA-N
XLogP1.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-prop-2-enyltriazole?
The IUPAC name of 1-butyl-5-prop-2-enyltriazole (CID 91094473) is 1-butyl-5-prop-2-enyltriazole.
What is the SMILES notation for 1-butyl-5-prop-2-enyltriazole?
The canonical SMILES for 1-butyl-5-prop-2-enyltriazole is C=CCc1cnnn1CCCC.
What is the InChIKey of 1-butyl-5-prop-2-enyltriazole?
The InChIKey is XKMACZUTWGKHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-3-5-7-12-9(6-4-2)8-10-11-12/h4,8H,2-3,5-7H2,1H3.
What are the key properties of 1-butyl-5-prop-2-enyltriazole?
1-butyl-5-prop-2-enyltriazole has a molecular weight of 165.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-prop-2-enyltriazole is sourced from PubChem (CID 91094473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).