4-butyl-1-prop-2-enyltriazole

C9H15N3 — CID 123759823

IUPAC4-butyl-1-prop-2-enyltriazole
SMILESC=CCn1cc(CCCC)nn1
InChIInChI=1S/C9H15N3/c1-3-5-6-9-8-12(7-4-2)11-10-9/h4,8H,2-3,5-7H2,1H3
InChIKeyFBZYAHSJAOZNCR-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.81
Rot. Bonds5

About 4-butyl-1-prop-2-enyltriazole

4-butyl-1-prop-2-enyltriazole (PubChem CID 123759823) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 4-butyl-1-prop-2-enyltriazole.

Molecular Properties

Compound Name4-butyl-1-prop-2-enyltriazole
PubChem CID123759823
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name4-butyl-1-prop-2-enyltriazole
SMILESC=CCn1cc(CCCC)nn1
InChIInChI=1S/C9H15N3/c1-3-5-6-9-8-12(7-4-2)11-10-9/h4,8H,2-3,5-7H2,1H3
InChIKeyFBZYAHSJAOZNCR-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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Related Compounds

4-pentyl-1-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145985152
Ethenyl-[8-[4-(2-methylpropyl)triazol-1-yl]octylimino]-oxidoazanium
CID 149945424
8-(4-Butyltriazol-1-yl)octylimino-ethenyl-oxidoazanium
CID 152122653
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-pentyltriazole
CID 145979402
1-(3-Methylbut-2-enyl)-4-pentyltriazole
CID 145979958
4-propyl-1-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145980431
4-pentyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145981409
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-pentyltriazole
CID 145981933
4-propyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145986597
4-octyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145987203
1-(3-Methylbut-2-enyl)-4-propyltriazole
CID 145988656
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-propyltriazole
CID 145988905

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-prop-2-enyltriazole?
The IUPAC name of 4-butyl-1-prop-2-enyltriazole (CID 123759823) is 4-butyl-1-prop-2-enyltriazole.
What is the SMILES notation for 4-butyl-1-prop-2-enyltriazole?
The canonical SMILES for 4-butyl-1-prop-2-enyltriazole is C=CCn1cc(CCCC)nn1.
What is the InChIKey of 4-butyl-1-prop-2-enyltriazole?
The InChIKey is FBZYAHSJAOZNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-3-5-6-9-8-12(7-4-2)11-10-9/h4,8H,2-3,5-7H2,1H3.
What are the key properties of 4-butyl-1-prop-2-enyltriazole?
4-butyl-1-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 4-butyl-1-prop-2-enyltriazole is sourced from PubChem (CID 123759823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).