4-butyl-4-(furan-2-yl)-1,2,4-triazol-4-ium

C10H14N3O+ — CID 54511381

IUPAC4-butyl-4-(furan-2-yl)-1,2,4-triazol-4-ium
SMILESCCCC[N+]1(c2ccco2)C=NN=C1
InChIInChI=1S/C10H14N3O/c1-2-3-6-13(8-11-12-9-13)10-5-4-7-14-10/h4-5,7-9H,2-3,6H2,1H3/q+1
InChIKeyYPTCHEJWHJEJFF-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.37
Rot. Bonds4

About 4-butyl-4-(furan-2-yl)-1,2,4-triazol-4-ium

4-butyl-4-(furan-2-yl)-1,2,4-triazol-4-ium (PubChem CID 54511381) has the molecular formula C10H14N3O+ and a molecular weight of 192.24 g/mol. Its IUPAC name is 4-butyl-4-(furan-2-yl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-butyl-4-(furan-2-yl)-1,2,4-triazol-4-ium
PubChem CID54511381
Molecular FormulaC10H14N3O+
Molecular Weight192.24 g/mol
Exact Mass192.11
IUPAC Name4-butyl-4-(furan-2-yl)-1,2,4-triazol-4-ium
SMILESCCCC[N+]1(c2ccco2)C=NN=C1
InChIInChI=1S/C10H14N3O/c1-2-3-6-13(8-11-12-9-13)10-5-4-7-14-10/h4-5,7-9H,2-3,6H2,1H3/q+1
InChIKeyYPTCHEJWHJEJFF-UHFFFAOYSA-N
XLogP2.37
TPSA37.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-(furan-2-yl)-1,2,4-triazol-4-ium?
The IUPAC name of 4-butyl-4-(furan-2-yl)-1,2,4-triazol-4-ium (CID 54511381) is 4-butyl-4-(furan-2-yl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-butyl-4-(furan-2-yl)-1,2,4-triazol-4-ium?
The canonical SMILES for 4-butyl-4-(furan-2-yl)-1,2,4-triazol-4-ium is CCCC[N+]1(c2ccco2)C=NN=C1.
What is the InChIKey of 4-butyl-4-(furan-2-yl)-1,2,4-triazol-4-ium?
The InChIKey is YPTCHEJWHJEJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N3O/c1-2-3-6-13(8-11-12-9-13)10-5-4-7-14-10/h4-5,7-9H,2-3,6H2,1H3/q+1.
What are the key properties of 4-butyl-4-(furan-2-yl)-1,2,4-triazol-4-ium?
4-butyl-4-(furan-2-yl)-1,2,4-triazol-4-ium has a molecular weight of 192.24 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-(furan-2-yl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 54511381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).