3-hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole

C13H17N3 — CID 123904378

IUPAC3-hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole
SMILESC=CC=C(C)n1cnc(C(C)=CC=CC)n1
InChIInChI=1S/C13H17N3/c1-5-7-9-11(3)13-14-10-16(15-13)12(4)8-6-2/h5-10H,2H2,1,3-4H3
InChIKeyTZTJOGBULFQOFE-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.30
Rot. Bonds4

About 3-hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole

3-hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole (PubChem CID 123904378) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole
PubChem CID123904378
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole
SMILESC=CC=C(C)n1cnc(C(C)=CC=CC)n1
InChIInChI=1S/C13H17N3/c1-5-7-9-11(3)13-14-10-16(15-13)12(4)8-6-2/h5-10H,2H2,1,3-4H3
InChIKeyTZTJOGBULFQOFE-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine
CID 156790868
Lithium 5-methyl-1-phenyl-1,2,4-triazole
CID 58162954
1-Propan-2-yl-3-prop-1-en-2-yl-1,2,4-triazole
CID 59796068
1-Methyl-5-prop-1-en-2-yl-1,2,4-triazole
CID 89524384
3-Methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole
CID 123366769
4-Methyl-3-penta-1,3-dien-2-yl-1,2,4-triazole
CID 123675277
1,5-Bis(prop-1-en-2-yl)-1,2,4-triazole
CID 124017690
1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole
CID 129215715
(Z)-N-ethyl-1-(5-ethyl-1,2,4-triazol-1-yl)but-2-en-1-imine
CID 132109342
5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole
CID 135246435
1,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole
CID 142875393
ethane;1-ethenyl-5-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 142933455

Frequently Asked Questions

What is the IUPAC name of 3-hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole?
The IUPAC name of 3-hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole (CID 123904378) is 3-hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole?
The canonical SMILES for 3-hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole is C=CC=C(C)n1cnc(C(C)=CC=CC)n1.
What is the InChIKey of 3-hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole?
The InChIKey is TZTJOGBULFQOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-5-7-9-11(3)13-14-10-16(15-13)12(4)8-6-2/h5-10H,2H2,1,3-4H3.
What are the key properties of 3-hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole?
3-hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole has a molecular weight of 215.30 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole is sourced from PubChem (CID 123904378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).