3-methanidyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;yttrium

C9H14N3Y- — CID 134848178

IUPAC3-methanidyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;yttrium
SMILES[CH2-]n1nnc2c1CCCCCC2.[Y]
InChIInChI=1S/C9H14N3.Y/c1-12-9-7-5-3-2-4-6-8(9)10-11-12;/h1-7H2;/q-1;
InChIKeyZEMQXSOZHBSBQD-UHFFFAOYSA-N
MW253.14 g/mol
LogP1.57
Rot. Bonds

About 3-methanidyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;yttrium

3-methanidyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;yttrium (PubChem CID 134848178) has the molecular formula C9H14N3Y- and a molecular weight of 253.14 g/mol. Its IUPAC name is 3-methanidyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;yttrium.

Molecular Properties

Compound Name3-methanidyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;yttrium
PubChem CID134848178
Molecular FormulaC9H14N3Y-
Molecular Weight253.14 g/mol
Exact Mass253.03
IUPAC Name3-methanidyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;yttrium
SMILES[CH2-]n1nnc2c1CCCCCC2.[Y]
InChIInChI=1S/C9H14N3.Y/c1-12-9-7-5-3-2-4-6-8(9)10-11-12;/h1-7H2;/q-1;
InChIKeyZEMQXSOZHBSBQD-UHFFFAOYSA-N
XLogP1.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methanidyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;yttrium?
The IUPAC name of 3-methanidyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;yttrium (CID 134848178) is 3-methanidyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;yttrium.
What is the SMILES notation for 3-methanidyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;yttrium?
The canonical SMILES for 3-methanidyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;yttrium is [CH2-]n1nnc2c1CCCCCC2.[Y].
What is the InChIKey of 3-methanidyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;yttrium?
The InChIKey is ZEMQXSOZHBSBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N3.Y/c1-12-9-7-5-3-2-4-6-8(9)10-11-12;/h1-7H2;/q-1;.
What are the key properties of 3-methanidyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;yttrium?
3-methanidyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;yttrium has a molecular weight of 253.14 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanidyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;yttrium is sourced from PubChem (CID 134848178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).