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

C21H31N3 — CID 134315194

IUPAC5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]-1H-1,2,4-triazole
SMILESCC1=C(CC/C(C)=C/C=C/C(C)=C/c2ncn[nH]2)C(C)(C)CCC1
InChIInChI=1S/C21H31N3/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/h6,8-9,14-15H,7,10-13H2,1-5H3,(H,22,23,24)/b9-6+,16-8+,17-14+
InChIKeyZQVHPLWQYDCPKC-AHUZCCJVSA-N
MW325.50 g/mol
LogP6.02
Rot. Bonds6

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

5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]-1H-1,2,4-triazole (PubChem CID 134315194) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]-1H-1,2,4-triazole
PubChem CID134315194
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC Name5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]-1H-1,2,4-triazole
SMILESCC1=C(CC/C(C)=C/C=C/C(C)=C/c2ncn[nH]2)C(C)(C)CCC1
InChIInChI=1S/C21H31N3/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/h6,8-9,14-15H,7,10-13H2,1-5H3,(H,22,23,24)/b9-6+,16-8+,17-14+
InChIKeyZQVHPLWQYDCPKC-AHUZCCJVSA-N
XLogP6.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]imidazole-2,4-dione
CID 134315167
(2Z,4Z,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienoic acid
CID 5326825
2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide
CID 134310638
bis([(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate);[(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] propanoate
CID 164980667
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
CID 165111449
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328
acetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal
CID 160890069
(Z)-N,N,4-trimethyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enamide
CID 10588597
(2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol
CID 10380340
fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
CID 145154298
[(3E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-3,6-dienyl]-ethoxy-dimethylsilane
CID 167424473

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]-1H-1,2,4-triazole?
The IUPAC name of 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) is 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]-1H-1,2,4-triazole is CC1=C(CC/C(C)=C/C=C/C(C)=C/c2ncn[nH]2)C(C)(C)CCC1.
What is the InChIKey of 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]-1H-1,2,4-triazole?
The InChIKey is ZQVHPLWQYDCPKC-AHUZCCJVSA-N. The full InChI is InChI=1S/C21H31N3/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/h6,8-9,14-15H,7,10-13H2,1-5H3,(H,22,23,24)/b9-6+,16-8+,17-14+.
What are the key properties of 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]-1H-1,2,4-triazole?
5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]-1H-1,2,4-triazole has a molecular weight of 325.50 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]-1H-1,2,4-triazole is sourced from PubChem (CID 134315194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).