1,3-dimethyl-4,5,6,7,8,9-hexahydro-2H-cycloocta[d]triazole

C10H19N3 — CID 139470057

IUPAC1,3-dimethyl-4,5,6,7,8,9-hexahydro-2H-cycloocta[d]triazole
SMILESCN1NN(C)C2=C1CCCCCC2
InChIInChI=1S/C10H19N3/c1-12-9-7-5-3-4-6-8-10(9)13(2)11-12/h11H,3-8H2,1-2H3
InChIKeyJTXBSCILGCPZDH-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.85
Rot. Bonds

About 1,3-dimethyl-4,5,6,7,8,9-hexahydro-2H-cycloocta[d]triazole

1,3-dimethyl-4,5,6,7,8,9-hexahydro-2H-cycloocta[d]triazole (PubChem CID 139470057) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 1,3-dimethyl-4,5,6,7,8,9-hexahydro-2H-cycloocta[d]triazole.

Molecular Properties

Compound Name1,3-dimethyl-4,5,6,7,8,9-hexahydro-2H-cycloocta[d]triazole
PubChem CID139470057
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name1,3-dimethyl-4,5,6,7,8,9-hexahydro-2H-cycloocta[d]triazole
SMILESCN1NN(C)C2=C1CCCCCC2
InChIInChI=1S/C10H19N3/c1-12-9-7-5-3-4-6-8-10(9)13(2)11-12/h11H,3-8H2,1-2H3
InChIKeyJTXBSCILGCPZDH-UHFFFAOYSA-N
XLogP1.85
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4,5,6,7,8,9-hexahydro-2H-cycloocta[d]triazole?
The IUPAC name of 1,3-dimethyl-4,5,6,7,8,9-hexahydro-2H-cycloocta[d]triazole (CID 139470057) is 1,3-dimethyl-4,5,6,7,8,9-hexahydro-2H-cycloocta[d]triazole.
What is the SMILES notation for 1,3-dimethyl-4,5,6,7,8,9-hexahydro-2H-cycloocta[d]triazole?
The canonical SMILES for 1,3-dimethyl-4,5,6,7,8,9-hexahydro-2H-cycloocta[d]triazole is CN1NN(C)C2=C1CCCCCC2.
What is the InChIKey of 1,3-dimethyl-4,5,6,7,8,9-hexahydro-2H-cycloocta[d]triazole?
The InChIKey is JTXBSCILGCPZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-12-9-7-5-3-4-6-8-10(9)13(2)11-12/h11H,3-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-4,5,6,7,8,9-hexahydro-2H-cycloocta[d]triazole?
1,3-dimethyl-4,5,6,7,8,9-hexahydro-2H-cycloocta[d]triazole has a molecular weight of 181.28 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4,5,6,7,8,9-hexahydro-2H-cycloocta[d]triazole is sourced from PubChem (CID 139470057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).