5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1H-1,2,4-triazole

C21H29N3 — CID 122535695

IUPAC5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1H-1,2,4-triazole
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/c2ncn[nH]2)C(C)(C)CCC1
InChIInChI=1S/C21H29N3/c1-16(8-6-9-17(2)14-20-22-15-23-24-20)11-12-19-18(3)10-7-13-21(19,4)5/h6,8-9,11-12,14-15H,7,10,13H2,1-5H3,(H,22,23,24)/b9-6+,12-11+,16-8+,17-14+
InChIKeyWVIDNIDADWILPR-VTLMDCEISA-N
MW323.48 g/mol
LogP5.79
Rot. Bonds5

About 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1H-1,2,4-triazole

5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1H-1,2,4-triazole (PubChem CID 122535695) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1H-1,2,4-triazole
PubChem CID122535695
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1H-1,2,4-triazole
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/c2ncn[nH]2)C(C)(C)CCC1
InChIInChI=1S/C21H29N3/c1-16(8-6-9-17(2)14-20-22-15-23-24-20)11-12-19-18(3)10-7-13-21(19,4)5/h6,8-9,11-12,14-15H,7,10,13H2,1-5H3,(H,22,23,24)/b9-6+,12-11+,16-8+,17-14+
InChIKeyWVIDNIDADWILPR-VTLMDCEISA-N
XLogP5.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1H-1,2,4-triazole with MolForge

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Related Compounds

5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole
CID 67805125
5-heptadec-1-enyl-1H-1,2,4-triazole
CID 130199832
2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide
CID 134310643
1-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]propan-1-one
CID 134310663
4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine
CID 134315124
2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol
CID 134315170
5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]-1H-1,2,4-triazole
CID 134315194
2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-ol
CID 137296123
5-[2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octyl]-1H-1,2,4-triazole
CID 153603735
5-[(1E,3E,5E,7E)-8-(2-cyclohexyl-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1H-1,2,4-triazole
CID 160029877
molecular hydrogen;5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazole
CID 177167652
ethane;5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-1,2,4-triazole
CID 178170791

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1H-1,2,4-triazole (CID 122535695) is 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1H-1,2,4-triazole is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/c2ncn[nH]2)C(C)(C)CCC1.
What is the InChIKey of 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1H-1,2,4-triazole?
The InChIKey is WVIDNIDADWILPR-VTLMDCEISA-N. The full InChI is InChI=1S/C21H29N3/c1-16(8-6-9-17(2)14-20-22-15-23-24-20)11-12-19-18(3)10-7-13-21(19,4)5/h6,8-9,11-12,14-15H,7,10,13H2,1-5H3,(H,22,23,24)/b9-6+,12-11+,16-8+,17-14+.
What are the key properties of 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1H-1,2,4-triazole?
5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1H-1,2,4-triazole has a molecular weight of 323.48 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 122535695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).