4,5-dimethyl-1-oxido-2-phenyltriazol-1-ium

C10H11N3O — CID 12921197

IUPAC4,5-dimethyl-1-oxido-2-phenyltriazol-1-ium
SMILESCc1nn(-c2ccccc2)[n+]([O-])c1C
InChIInChI=1S/C10H11N3O/c1-8-9(2)13(14)12(11-8)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyLJTIDJNQRPFNGE-UHFFFAOYSA-N
MW189.22 g/mol
LogP1.12
Rot. Bonds1

About 4,5-dimethyl-1-oxido-2-phenyltriazol-1-ium

4,5-dimethyl-1-oxido-2-phenyltriazol-1-ium (PubChem CID 12921197) has the molecular formula C10H11N3O and a molecular weight of 189.22 g/mol. Its IUPAC name is 4,5-dimethyl-1-oxido-2-phenyltriazol-1-ium.

Molecular Properties

Compound Name4,5-dimethyl-1-oxido-2-phenyltriazol-1-ium
PubChem CID12921197
Molecular FormulaC10H11N3O
Molecular Weight189.22 g/mol
Exact Mass189.09
IUPAC Name4,5-dimethyl-1-oxido-2-phenyltriazol-1-ium
SMILESCc1nn(-c2ccccc2)[n+]([O-])c1C
InChIInChI=1S/C10H11N3O/c1-8-9(2)13(14)12(11-8)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyLJTIDJNQRPFNGE-UHFFFAOYSA-N
XLogP1.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 135536526
CID 3395632
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CID 12686648
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CID 15421899
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CID 2776450
CID 2776450
CID 338434
CID 338434
CID 338710
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CID 133054194
CID 133054194

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-oxido-2-phenyltriazol-1-ium?
The IUPAC name of 4,5-dimethyl-1-oxido-2-phenyltriazol-1-ium (CID 12921197) is 4,5-dimethyl-1-oxido-2-phenyltriazol-1-ium.
What is the SMILES notation for 4,5-dimethyl-1-oxido-2-phenyltriazol-1-ium?
The canonical SMILES for 4,5-dimethyl-1-oxido-2-phenyltriazol-1-ium is Cc1nn(-c2ccccc2)[n+]([O-])c1C.
What is the InChIKey of 4,5-dimethyl-1-oxido-2-phenyltriazol-1-ium?
The InChIKey is LJTIDJNQRPFNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O/c1-8-9(2)13(14)12(11-8)10-6-4-3-5-7-10/h3-7H,1-2H3.
What are the key properties of 4,5-dimethyl-1-oxido-2-phenyltriazol-1-ium?
4,5-dimethyl-1-oxido-2-phenyltriazol-1-ium has a molecular weight of 189.22 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-oxido-2-phenyltriazol-1-ium is sourced from PubChem (CID 12921197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).