1-methyl-2-phenyltriazol-1-ium chloride

C9H10ClN3 — CID 70697227

IUPAC1-methyl-2-phenyltriazol-1-ium chloride
SMILESC[n+]1ccnn1-c1ccccc1.[Cl-]
InChIInChI=1S/C9H10N3.ClH/c1-11-8-7-10-12(11)9-5-3-2-4-6-9;/h2-8H,1H3;1H/q+1;/p-1
InChIKeyQIHKFHGTWWXLRE-UHFFFAOYSA-M
MW195.65 g/mol
LogP-2.30
Rot. Bonds1

About 1-methyl-2-phenyltriazol-1-ium chloride

1-methyl-2-phenyltriazol-1-ium chloride (PubChem CID 70697227) has the molecular formula C9H10ClN3 and a molecular weight of 195.65 g/mol. Its IUPAC name is 1-methyl-2-phenyltriazol-1-ium chloride.

Molecular Properties

Compound Name1-methyl-2-phenyltriazol-1-ium chloride
PubChem CID70697227
Molecular FormulaC9H10ClN3
Molecular Weight195.65 g/mol
Exact Mass195.06
IUPAC Name1-methyl-2-phenyltriazol-1-ium chloride
SMILESC[n+]1ccnn1-c1ccccc1.[Cl-]
InChIInChI=1S/C9H10N3.ClH/c1-11-8-7-10-12(11)9-5-3-2-4-6-9;/h2-8H,1H3;1H/q+1;/p-1
InChIKeyQIHKFHGTWWXLRE-UHFFFAOYSA-M
XLogP-2.30
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 5-2.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-phenyltriazol-1-ium chloride?
The IUPAC name of 1-methyl-2-phenyltriazol-1-ium chloride (CID 70697227) is 1-methyl-2-phenyltriazol-1-ium chloride.
What is the SMILES notation for 1-methyl-2-phenyltriazol-1-ium chloride?
The canonical SMILES for 1-methyl-2-phenyltriazol-1-ium chloride is C[n+]1ccnn1-c1ccccc1.[Cl-].
What is the InChIKey of 1-methyl-2-phenyltriazol-1-ium chloride?
The InChIKey is QIHKFHGTWWXLRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10N3.ClH/c1-11-8-7-10-12(11)9-5-3-2-4-6-9;/h2-8H,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-2-phenyltriazol-1-ium chloride?
1-methyl-2-phenyltriazol-1-ium chloride has a molecular weight of 195.65 g/mol, XLogP of -2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-phenyltriazol-1-ium chloride is sourced from PubChem (CID 70697227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).