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

C18H26N6 — CID 134848035

IUPAC3-[1-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)ethenyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESC=C(n1nnc2c1CCCCCC2)n1nnc2c1CCCCCC2
InChIInChI=1S/C18H26N6/c1-14(23-17-12-8-4-2-6-10-15(17)19-21-23)24-18-13-9-5-3-7-11-16(18)20-22-24/h1-13H2
InChIKeyXDTZGDPATPVXRQ-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.98
Rot. Bonds2

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

3-[1-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)ethenyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (PubChem CID 134848035) has the molecular formula C18H26N6 and a molecular weight of 326.45 g/mol. Its IUPAC name is 3-[1-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)ethenyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.

Molecular Properties

Compound Name3-[1-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)ethenyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
PubChem CID134848035
Molecular FormulaC18H26N6
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC Name3-[1-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)ethenyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESC=C(n1nnc2c1CCCCCC2)n1nnc2c1CCCCCC2
InChIInChI=1S/C18H26N6/c1-14(23-17-12-8-4-2-6-10-15(17)19-21-23)24-18-13-9-5-3-7-11-16(18)20-22-24/h1-13H2
InChIKeyXDTZGDPATPVXRQ-UHFFFAOYSA-N
XLogP2.98
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[1-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)ethenyl]-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-[1-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)ethenyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The IUPAC name of 3-[1-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)ethenyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (CID 134848035) is 3-[1-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)ethenyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.
What is the SMILES notation for 3-[1-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)ethenyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The canonical SMILES for 3-[1-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)ethenyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is C=C(n1nnc2c1CCCCCC2)n1nnc2c1CCCCCC2.
What is the InChIKey of 3-[1-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)ethenyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The InChIKey is XDTZGDPATPVXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6/c1-14(23-17-12-8-4-2-6-10-15(17)19-21-23)24-18-13-9-5-3-7-11-16(18)20-22-24/h1-13H2.
What are the key properties of 3-[1-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)ethenyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
3-[1-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)ethenyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole has a molecular weight of 326.45 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)ethenyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is sourced from PubChem (CID 134848035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).