3-[(2Z,4Z)-5-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)-3,4-dimethylhexa-2,4-dien-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

C24H36N6 — CID 134834922

IUPAC3-[(2Z,4Z)-5-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)-3,4-dimethylhexa-2,4-dien-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESCC(/C(C)=C(/C)n1nnc2c1CCCCCC2)=C(\C)n1nnc2c1CCCCCC2
InChIInChI=1S/C24H36N6/c1-17(19(3)29-23-15-11-7-5-9-13-21(23)25-27-29)18(2)20(4)30-24-16-12-8-6-10-14-22(24)26-28-30/h5-16H2,1-4H3/b19-17-,20-18-
InChIKeyYUFLUJHVDXBJKW-CLFAGFIQSA-N
MW408.59 g/mol
LogP5.39
Rot. Bonds3

About 3-[(2Z,4Z)-5-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)-3,4-dimethylhexa-2,4-dien-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

3-[(2Z,4Z)-5-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)-3,4-dimethylhexa-2,4-dien-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (PubChem CID 134834922) has the molecular formula C24H36N6 and a molecular weight of 408.59 g/mol. Its IUPAC name is 3-[(2Z,4Z)-5-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)-3,4-dimethylhexa-2,4-dien-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.

Molecular Properties

Compound Name3-[(2Z,4Z)-5-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)-3,4-dimethylhexa-2,4-dien-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
PubChem CID134834922
Molecular FormulaC24H36N6
Molecular Weight408.59 g/mol
Exact Mass408.30
IUPAC Name3-[(2Z,4Z)-5-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)-3,4-dimethylhexa-2,4-dien-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESCC(/C(C)=C(/C)n1nnc2c1CCCCCC2)=C(\C)n1nnc2c1CCCCCC2
InChIInChI=1S/C24H36N6/c1-17(19(3)29-23-15-11-7-5-9-13-21(23)25-27-29)18(2)20(4)30-24-16-12-8-6-10-14-22(24)26-28-30/h5-16H2,1-4H3/b19-17-,20-18-
InChIKeyYUFLUJHVDXBJKW-CLFAGFIQSA-N
XLogP5.39
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2Z,4Z)-5-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)-3,4-dimethylhexa-2,4-dien-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4Z)-5-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)-3,4-dimethylhexa-2,4-dien-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The IUPAC name of 3-[(2Z,4Z)-5-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)-3,4-dimethylhexa-2,4-dien-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (CID 134834922) is 3-[(2Z,4Z)-5-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)-3,4-dimethylhexa-2,4-dien-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.
What is the SMILES notation for 3-[(2Z,4Z)-5-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)-3,4-dimethylhexa-2,4-dien-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The canonical SMILES for 3-[(2Z,4Z)-5-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)-3,4-dimethylhexa-2,4-dien-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is CC(/C(C)=C(/C)n1nnc2c1CCCCCC2)=C(\C)n1nnc2c1CCCCCC2.
What is the InChIKey of 3-[(2Z,4Z)-5-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)-3,4-dimethylhexa-2,4-dien-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The InChIKey is YUFLUJHVDXBJKW-CLFAGFIQSA-N. The full InChI is InChI=1S/C24H36N6/c1-17(19(3)29-23-15-11-7-5-9-13-21(23)25-27-29)18(2)20(4)30-24-16-12-8-6-10-14-22(24)26-28-30/h5-16H2,1-4H3/b19-17-,20-18-.
What are the key properties of 3-[(2Z,4Z)-5-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)-3,4-dimethylhexa-2,4-dien-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
3-[(2Z,4Z)-5-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)-3,4-dimethylhexa-2,4-dien-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole has a molecular weight of 408.59 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4Z)-5-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)-3,4-dimethylhexa-2,4-dien-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is sourced from PubChem (CID 134834922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).