4-[(1E,3Z)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-2-yl]-1,2,4-triazole

C13H19N3 — CID 89435757

IUPAC4-[(1E,3Z)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-2-yl]-1,2,4-triazole
SMILESC/C=C\C(=C/C1C(C)CC1C)n1cnnc1
InChIInChI=1S/C13H19N3/c1-4-5-12(16-8-14-15-9-16)7-13-10(2)6-11(13)3/h4-5,7-11,13H,6H2,1-3H3/b5-4-,12-7+
InChIKeyYSQIJIULBUGRSR-HCRNJAACSA-N
MW217.32 g/mol
LogP2.99
Rot. Bonds3

About 4-[(1E,3Z)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-2-yl]-1,2,4-triazole

4-[(1E,3Z)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-2-yl]-1,2,4-triazole (PubChem CID 89435757) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 4-[(1E,3Z)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(1E,3Z)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-2-yl]-1,2,4-triazole
PubChem CID89435757
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name4-[(1E,3Z)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-2-yl]-1,2,4-triazole
SMILESC/C=C\C(=C/C1C(C)CC1C)n1cnnc1
InChIInChI=1S/C13H19N3/c1-4-5-12(16-8-14-15-9-16)7-13-10(2)6-11(13)3/h4-5,7-11,13H,6H2,1-3H3/b5-4-,12-7+
InChIKeyYSQIJIULBUGRSR-HCRNJAACSA-N
XLogP2.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3Z)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-2-yl]-1,2,4-triazole?
The IUPAC name of 4-[(1E,3Z)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-2-yl]-1,2,4-triazole (CID 89435757) is 4-[(1E,3Z)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-2-yl]-1,2,4-triazole.
What is the SMILES notation for 4-[(1E,3Z)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-2-yl]-1,2,4-triazole?
The canonical SMILES for 4-[(1E,3Z)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-2-yl]-1,2,4-triazole is C/C=C\C(=C/C1C(C)CC1C)n1cnnc1.
What is the InChIKey of 4-[(1E,3Z)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-2-yl]-1,2,4-triazole?
The InChIKey is YSQIJIULBUGRSR-HCRNJAACSA-N. The full InChI is InChI=1S/C13H19N3/c1-4-5-12(16-8-14-15-9-16)7-13-10(2)6-11(13)3/h4-5,7-11,13H,6H2,1-3H3/b5-4-,12-7+.
What are the key properties of 4-[(1E,3Z)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-2-yl]-1,2,4-triazole?
4-[(1E,3Z)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-2-yl]-1,2,4-triazole has a molecular weight of 217.32 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3Z)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-2-yl]-1,2,4-triazole is sourced from PubChem (CID 89435757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).