2-ethyl-5-hexa-2,4-dien-2-yl-1,2,4-triazole-3-carbonitrile

C11H14N4 — CID 123229456

IUPAC2-ethyl-5-hexa-2,4-dien-2-yl-1,2,4-triazole-3-carbonitrile
SMILESCC=CC=C(C)c1nc(C#N)n(CC)n1
InChIInChI=1S/C11H14N4/c1-4-6-7-9(3)11-13-10(8-12)15(5-2)14-11/h4,6-7H,5H2,1-3H3
InChIKeyATMODIKSFSPJND-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.15
Rot. Bonds3

About 2-ethyl-5-hexa-2,4-dien-2-yl-1,2,4-triazole-3-carbonitrile

2-ethyl-5-hexa-2,4-dien-2-yl-1,2,4-triazole-3-carbonitrile (PubChem CID 123229456) has the molecular formula C11H14N4 and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-ethyl-5-hexa-2,4-dien-2-yl-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name2-ethyl-5-hexa-2,4-dien-2-yl-1,2,4-triazole-3-carbonitrile
PubChem CID123229456
Molecular FormulaC11H14N4
Molecular Weight202.26 g/mol
Exact Mass202.12
IUPAC Name2-ethyl-5-hexa-2,4-dien-2-yl-1,2,4-triazole-3-carbonitrile
SMILESCC=CC=C(C)c1nc(C#N)n(CC)n1
InChIInChI=1S/C11H14N4/c1-4-6-7-9(3)11-13-10(8-12)15(5-2)14-11/h4,6-7H,5H2,1-3H3
InChIKeyATMODIKSFSPJND-UHFFFAOYSA-N
XLogP2.15
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 134469053
(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 1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162940
1-But-2-enyl-3,5-dimethyl-1,2,4-triazole
CID 91278220
5-Buta-1,3-dien-2-yl-1-methyl-3-propyl-1,2,4-triazole
CID 126581046
(Z)-N-ethyl-1-(5-ethyl-1,2,4-triazol-1-yl)but-2-en-1-imine
CID 132109342
3-Buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole
CID 134301728
5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine
CID 137468650
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole
CID 143045755
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-1,2,4-triazole
CID 143921755
4-methyl-3-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole
CID 144160540
[3-propan-2-yl-5-[(Z)-prop-1-enyl]-1,2,4-triazol-1-yl]methanimine
CID 145675784

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-hexa-2,4-dien-2-yl-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 2-ethyl-5-hexa-2,4-dien-2-yl-1,2,4-triazole-3-carbonitrile (CID 123229456) is 2-ethyl-5-hexa-2,4-dien-2-yl-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 2-ethyl-5-hexa-2,4-dien-2-yl-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 2-ethyl-5-hexa-2,4-dien-2-yl-1,2,4-triazole-3-carbonitrile is CC=CC=C(C)c1nc(C#N)n(CC)n1.
What is the InChIKey of 2-ethyl-5-hexa-2,4-dien-2-yl-1,2,4-triazole-3-carbonitrile?
The InChIKey is ATMODIKSFSPJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4/c1-4-6-7-9(3)11-13-10(8-12)15(5-2)14-11/h4,6-7H,5H2,1-3H3.
What are the key properties of 2-ethyl-5-hexa-2,4-dien-2-yl-1,2,4-triazole-3-carbonitrile?
2-ethyl-5-hexa-2,4-dien-2-yl-1,2,4-triazole-3-carbonitrile has a molecular weight of 202.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-hexa-2,4-dien-2-yl-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 123229456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).