4-prop-1-en-2-yl-1-(2-prop-2-enylpent-3-enyl)triazole

C13H19N3 — CID 91463054

IUPAC4-prop-1-en-2-yl-1-(2-prop-2-enylpent-3-enyl)triazole
SMILESC=CCC(C=CC)Cn1cc(C(=C)C)nn1
InChIInChI=1S/C13H19N3/c1-5-7-12(8-6-2)9-16-10-13(11(3)4)14-15-16/h5-6,8,10,12H,1,3,7,9H2,2,4H3
InChIKeyAVBWZSBKCQQTJN-UHFFFAOYSA-N
MW217.32 g/mol
LogP3.08
Rot. Bonds6

About 4-prop-1-en-2-yl-1-(2-prop-2-enylpent-3-enyl)triazole

4-prop-1-en-2-yl-1-(2-prop-2-enylpent-3-enyl)triazole (PubChem CID 91463054) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 4-prop-1-en-2-yl-1-(2-prop-2-enylpent-3-enyl)triazole.

Molecular Properties

Compound Name4-prop-1-en-2-yl-1-(2-prop-2-enylpent-3-enyl)triazole
PubChem CID91463054
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name4-prop-1-en-2-yl-1-(2-prop-2-enylpent-3-enyl)triazole
SMILESC=CCC(C=CC)Cn1cc(C(=C)C)nn1
InChIInChI=1S/C13H19N3/c1-5-7-12(8-6-2)9-16-10-13(11(3)4)14-15-16/h5-6,8,10,12H,1,3,7,9H2,2,4H3
InChIKeyAVBWZSBKCQQTJN-UHFFFAOYSA-N
XLogP3.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 53.08
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

5-(1-Ethyl-1H-[1,2,3]triazol-4-yl)-1-methyl-1,2,3,6-tetrahydro-pyridine
CID 10375325
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-pentyltriazole
CID 145979402
4-propyl-1-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145980431
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
1-(3-Methylbut-2-enyl)-4-propyltriazole
CID 145988656
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-propyltriazole
CID 145988905
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-propyltriazole
CID 145991671
4-Tert-butyl-1-prop-2-enyltriazole
CID 85961759
4-(5-Ethyl-4,5-dimethylhepta-2,3-dien-2-yl)-1-(2-fluoroethyl)triazole
CID 88942284
4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole
CID 129203743
1-[(Z)-6-fluoro-5-methylnon-6-en-2-yl]-4-propan-2-yltriazole
CID 146561791

Frequently Asked Questions

What is the IUPAC name of 4-prop-1-en-2-yl-1-(2-prop-2-enylpent-3-enyl)triazole?
The IUPAC name of 4-prop-1-en-2-yl-1-(2-prop-2-enylpent-3-enyl)triazole (CID 91463054) is 4-prop-1-en-2-yl-1-(2-prop-2-enylpent-3-enyl)triazole.
What is the SMILES notation for 4-prop-1-en-2-yl-1-(2-prop-2-enylpent-3-enyl)triazole?
The canonical SMILES for 4-prop-1-en-2-yl-1-(2-prop-2-enylpent-3-enyl)triazole is C=CCC(C=CC)Cn1cc(C(=C)C)nn1.
What is the InChIKey of 4-prop-1-en-2-yl-1-(2-prop-2-enylpent-3-enyl)triazole?
The InChIKey is AVBWZSBKCQQTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-5-7-12(8-6-2)9-16-10-13(11(3)4)14-15-16/h5-6,8,10,12H,1,3,7,9H2,2,4H3.
What are the key properties of 4-prop-1-en-2-yl-1-(2-prop-2-enylpent-3-enyl)triazole?
4-prop-1-en-2-yl-1-(2-prop-2-enylpent-3-enyl)triazole has a molecular weight of 217.32 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-en-2-yl-1-(2-prop-2-enylpent-3-enyl)triazole is sourced from PubChem (CID 91463054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).