1,3-dipentyltriazol-1-ium

C12H24N3+ — CID 67465154

IUPAC1,3-dipentyltriazol-1-ium
SMILESCCCCCn1cc[n+](CCCCC)n1
InChIInChI=1S/C12H24N3/c1-3-5-7-9-14-11-12-15(13-14)10-8-6-4-2/h11-12H,3-10H2,1-2H3/q+1
InChIKeyDKHSOWCRQXTQAQ-UHFFFAOYSA-N
MW210.34 g/mol
LogP2.55
Rot. Bonds8

About 1,3-dipentyltriazol-1-ium

1,3-dipentyltriazol-1-ium (PubChem CID 67465154) has the molecular formula C12H24N3+ and a molecular weight of 210.34 g/mol. Its IUPAC name is 1,3-dipentyltriazol-1-ium.

Molecular Properties

Compound Name1,3-dipentyltriazol-1-ium
PubChem CID67465154
Molecular FormulaC12H24N3+
Molecular Weight210.34 g/mol
Exact Mass210.20
IUPAC Name1,3-dipentyltriazol-1-ium
SMILESCCCCCn1cc[n+](CCCCC)n1
InChIInChI=1S/C12H24N3/c1-3-5-7-9-14-11-12-15(13-14)10-8-6-4-2/h11-12H,3-10H2,1-2H3/q+1
InChIKeyDKHSOWCRQXTQAQ-UHFFFAOYSA-N
XLogP2.55
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 52.55
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 1,3-dipentyltriazol-1-ium?
The IUPAC name of 1,3-dipentyltriazol-1-ium (CID 67465154) is 1,3-dipentyltriazol-1-ium.
What is the SMILES notation for 1,3-dipentyltriazol-1-ium?
The canonical SMILES for 1,3-dipentyltriazol-1-ium is CCCCCn1cc[n+](CCCCC)n1.
What is the InChIKey of 1,3-dipentyltriazol-1-ium?
The InChIKey is DKHSOWCRQXTQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N3/c1-3-5-7-9-14-11-12-15(13-14)10-8-6-4-2/h11-12H,3-10H2,1-2H3/q+1.
What are the key properties of 1,3-dipentyltriazol-1-ium?
1,3-dipentyltriazol-1-ium has a molecular weight of 210.34 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipentyltriazol-1-ium is sourced from PubChem (CID 67465154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).