3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium

C10H11ClN3+ — CID 134121284

IUPAC3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium
SMILESCn1c[n+](C)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C10H11ClN3/c1-13-7-14(2)12-10(13)8-4-3-5-9(11)6-8/h3-7H,1-2H3/q+1
InChIKeyAYUWPLOBGYNATR-UHFFFAOYSA-N
MW208.67 g/mol
LogP1.57
Rot. Bonds1

About 3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium

3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium (PubChem CID 134121284) has the molecular formula C10H11ClN3+ and a molecular weight of 208.67 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium
PubChem CID134121284
Molecular FormulaC10H11ClN3+
Molecular Weight208.67 g/mol
Exact Mass208.06
IUPAC Name3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium
SMILESCn1c[n+](C)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C10H11ClN3/c1-13-7-14(2)12-10(13)8-4-3-5-9(11)6-8/h3-7H,1-2H3/q+1
InChIKeyAYUWPLOBGYNATR-UHFFFAOYSA-N
XLogP1.57
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.67
LogP ≤ 51.57
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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Related Compounds

3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium
CID 134121280
3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium
CID 123237456
5-bromo-3-(3-chlorophenyl)-1-methylpyrazole
CID 84713065
3-(3-chlorophenyl)-4-methyl-1,2,4-triazole
CID 79002375
3-(3-chlorophenyl)-1-methylpyrazole-4-carboxylic acid
CID 43141384
5-(3-chlorophenyl)-3-methylimidazol-4-amine
CID 53275817
6-(3-chlorophenyl)-2-methylpyridazin-3-one
CID 102592574
2-chloro-5-(3-chlorophenyl)-1-methylimidazole
CID 117259913
5-chloro-3-(3-chlorophenyl)-1-methylindazole
CID 166430746
2-(3-chlorophenyl)-1-methylimidazole
CID 57277272
N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79492888
4-[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]-2-methylpyridine
CID 22037207

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium?
The IUPAC name of 3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium (CID 134121284) is 3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium?
The canonical SMILES for 3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium is Cn1c[n+](C)c(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium?
The InChIKey is AYUWPLOBGYNATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN3/c1-13-7-14(2)12-10(13)8-4-3-5-9(11)6-8/h3-7H,1-2H3/q+1.
What are the key properties of 3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium?
3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium has a molecular weight of 208.67 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 134121284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).