3-[(1E,3E)-4-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)buta-1,3-dienyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

C20H28N6 — CID 101095352

IUPAC3-[(1E,3E)-4-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)buta-1,3-dienyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESC(/C=C/n1nnc2c1CCCCCC2)=C\n1nnc2c1CCCCCC2
InChIInChI=1S/C20H28N6/c1-3-7-13-19-17(11-5-1)21-23-25(19)15-9-10-16-26-20-14-8-4-2-6-12-18(20)22-24-26/h9-10,15-16H,1-8,11-14H2/b15-9+,16-10+
InChIKeyDPGDDVNESHIOJK-KAVGSWPWSA-N
MW352.49 g/mol
LogP3.83
Rot. Bonds3

About 3-[(1E,3E)-4-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)buta-1,3-dienyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

3-[(1E,3E)-4-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)buta-1,3-dienyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (PubChem CID 101095352) has the molecular formula C20H28N6 and a molecular weight of 352.49 g/mol. Its IUPAC name is 3-[(1E,3E)-4-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)buta-1,3-dienyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.

Molecular Properties

Compound Name3-[(1E,3E)-4-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)buta-1,3-dienyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
PubChem CID101095352
Molecular FormulaC20H28N6
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name3-[(1E,3E)-4-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)buta-1,3-dienyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESC(/C=C/n1nnc2c1CCCCCC2)=C\n1nnc2c1CCCCCC2
InChIInChI=1S/C20H28N6/c1-3-7-13-19-17(11-5-1)21-23-25(19)15-9-10-16-26-20-14-8-4-2-6-12-18(20)22-24-26/h9-10,15-16H,1-8,11-14H2/b15-9+,16-10+
InChIKeyDPGDDVNESHIOJK-KAVGSWPWSA-N
XLogP3.83
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E)-4-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)buta-1,3-dienyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The IUPAC name of 3-[(1E,3E)-4-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)buta-1,3-dienyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (CID 101095352) is 3-[(1E,3E)-4-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)buta-1,3-dienyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.
What is the SMILES notation for 3-[(1E,3E)-4-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)buta-1,3-dienyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The canonical SMILES for 3-[(1E,3E)-4-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)buta-1,3-dienyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is C(/C=C/n1nnc2c1CCCCCC2)=C\n1nnc2c1CCCCCC2.
What is the InChIKey of 3-[(1E,3E)-4-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)buta-1,3-dienyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The InChIKey is DPGDDVNESHIOJK-KAVGSWPWSA-N. The full InChI is InChI=1S/C20H28N6/c1-3-7-13-19-17(11-5-1)21-23-25(19)15-9-10-16-26-20-14-8-4-2-6-12-18(20)22-24-26/h9-10,15-16H,1-8,11-14H2/b15-9+,16-10+.
What are the key properties of 3-[(1E,3E)-4-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)buta-1,3-dienyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
3-[(1E,3E)-4-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)buta-1,3-dienyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole has a molecular weight of 352.49 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E)-4-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)buta-1,3-dienyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is sourced from PubChem (CID 101095352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).