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

C10H19N3 — CID 146385253

IUPAC2,3-dimethyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]triazole
SMILESCN1NC2=C(CCCCCC2)N1C
InChIInChI=1S/C10H19N3/c1-12-10-8-6-4-3-5-7-9(10)11-13(12)2/h11H,3-8H2,1-2H3
InChIKeyIKVHXQZETKTDPH-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.85
Rot. Bonds

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

2,3-dimethyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]triazole (PubChem CID 146385253) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 2,3-dimethyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]triazole.

Molecular Properties

Compound Name2,3-dimethyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]triazole
PubChem CID146385253
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name2,3-dimethyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]triazole
SMILESCN1NC2=C(CCCCCC2)N1C
InChIInChI=1S/C10H19N3/c1-12-10-8-6-4-3-5-7-9(10)11-13(12)2/h11H,3-8H2,1-2H3
InChIKeyIKVHXQZETKTDPH-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 2,3-dimethyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]triazole?
The IUPAC name of 2,3-dimethyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]triazole (CID 146385253) is 2,3-dimethyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]triazole.
What is the SMILES notation for 2,3-dimethyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]triazole?
The canonical SMILES for 2,3-dimethyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]triazole is CN1NC2=C(CCCCCC2)N1C.
What is the InChIKey of 2,3-dimethyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]triazole?
The InChIKey is IKVHXQZETKTDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-12-10-8-6-4-3-5-7-9(10)11-13(12)2/h11H,3-8H2,1-2H3.
What are the key properties of 2,3-dimethyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]triazole?
2,3-dimethyl-4,5,6,7,8,9-hexahydro-1H-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 2,3-dimethyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]triazole is sourced from PubChem (CID 146385253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).