1-methyl-3-pentyltriazol-1-ium

C8H16N3+ — CID 58300854

IUPAC1-methyl-3-pentyltriazol-1-ium
SMILESCCCCCn1cc[n+](C)n1
InChIInChI=1S/C8H16N3/c1-3-4-5-6-11-8-7-10(2)9-11/h7-8H,3-6H2,1-2H3/q+1
InChIKeyVOCSJGGVPBZKSH-UHFFFAOYSA-N
MW154.24 g/mol
LogP0.90
Rot. Bonds4

About 1-methyl-3-pentyltriazol-1-ium

1-methyl-3-pentyltriazol-1-ium (PubChem CID 58300854) has the molecular formula C8H16N3+ and a molecular weight of 154.24 g/mol. Its IUPAC name is 1-methyl-3-pentyltriazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-pentyltriazol-1-ium
PubChem CID58300854
Molecular FormulaC8H16N3+
Molecular Weight154.24 g/mol
Exact Mass154.13
IUPAC Name1-methyl-3-pentyltriazol-1-ium
SMILESCCCCCn1cc[n+](C)n1
InChIInChI=1S/C8H16N3/c1-3-4-5-6-11-8-7-10(2)9-11/h7-8H,3-6H2,1-2H3/q+1
InChIKeyVOCSJGGVPBZKSH-UHFFFAOYSA-N
XLogP0.90
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-pentyltriazol-1-ium?
The IUPAC name of 1-methyl-3-pentyltriazol-1-ium (CID 58300854) is 1-methyl-3-pentyltriazol-1-ium.
What is the SMILES notation for 1-methyl-3-pentyltriazol-1-ium?
The canonical SMILES for 1-methyl-3-pentyltriazol-1-ium is CCCCCn1cc[n+](C)n1.
What is the InChIKey of 1-methyl-3-pentyltriazol-1-ium?
The InChIKey is VOCSJGGVPBZKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N3/c1-3-4-5-6-11-8-7-10(2)9-11/h7-8H,3-6H2,1-2H3/q+1.
What are the key properties of 1-methyl-3-pentyltriazol-1-ium?
1-methyl-3-pentyltriazol-1-ium has a molecular weight of 154.24 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-pentyltriazol-1-ium is sourced from PubChem (CID 58300854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).