3-cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole

C13H17N3 — CID 170968345

IUPAC3-cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole
SMILESC=C(C)C(=C)n1nc(C2CC2)nc1C(=C)C
InChIInChI=1S/C13H17N3/c1-8(2)10(5)16-13(9(3)4)14-12(15-16)11-6-7-11/h11H,1,3,5-7H2,2,4H3
InChIKeyOLAOKHPQHDZNRE-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.24
Rot. Bonds4

About 3-cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole

3-cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole (PubChem CID 170968345) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole
PubChem CID170968345
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole
SMILESC=C(C)C(=C)n1nc(C2CC2)nc1C(=C)C
InChIInChI=1S/C13H17N3/c1-8(2)10(5)16-13(9(3)4)14-12(15-16)11-6-7-11/h11H,1,3,5-7H2,2,4H3
InChIKeyOLAOKHPQHDZNRE-UHFFFAOYSA-N
XLogP3.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole with MolForge

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Related Compounds

(8Z)-8-ethylidene-2,6,7-trimethyl-5-methylidene-[1,2,4]triazolo[1,5-a]pyridine
CID 60042571
3-(2-Methylcyclopropyl)-1,5-bis(prop-1-en-2-yl)-1,2,4-triazole
CID 144465728
3-Cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole;ethene
CID 170968344
5-ethyl-N,N-dimethyl-1-(3-methylbut-1-en-2-yl)-1,2,4-triazol-3-amine
CID 10584505

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole (CID 170968345) is 3-cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole is C=C(C)C(=C)n1nc(C2CC2)nc1C(=C)C.
What is the InChIKey of 3-cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole?
The InChIKey is OLAOKHPQHDZNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-8(2)10(5)16-13(9(3)4)14-12(15-16)11-6-7-11/h11H,1,3,5-7H2,2,4H3.
What are the key properties of 3-cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole?
3-cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole has a molecular weight of 215.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(3-methylbuta-1,3-dien-2-yl)-5-prop-1-en-2-yl-1,2,4-triazole is sourced from PubChem (CID 170968345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).