1,2-dimethyl-4-(2,3,4,5-tetramethylphenyl)triazol-1-ium

C14H20N3+ — CID 161217164

IUPAC1,2-dimethyl-4-(2,3,4,5-tetramethylphenyl)triazol-1-ium
SMILESCc1cc(-c2c[n+](C)n(C)n2)c(C)c(C)c1C
InChIInChI=1S/C14H20N3/c1-9-7-13(12(4)11(3)10(9)2)14-8-16(5)17(6)15-14/h7-8H,1-6H3/q+1
InChIKeyPUIXSXYZBTYDNY-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.15
Rot. Bonds1

About 1,2-dimethyl-4-(2,3,4,5-tetramethylphenyl)triazol-1-ium

1,2-dimethyl-4-(2,3,4,5-tetramethylphenyl)triazol-1-ium (PubChem CID 161217164) has the molecular formula C14H20N3+ and a molecular weight of 230.33 g/mol. Its IUPAC name is 1,2-dimethyl-4-(2,3,4,5-tetramethylphenyl)triazol-1-ium.

Molecular Properties

Compound Name1,2-dimethyl-4-(2,3,4,5-tetramethylphenyl)triazol-1-ium
PubChem CID161217164
Molecular FormulaC14H20N3+
Molecular Weight230.33 g/mol
Exact Mass230.17
IUPAC Name1,2-dimethyl-4-(2,3,4,5-tetramethylphenyl)triazol-1-ium
SMILESCc1cc(-c2c[n+](C)n(C)n2)c(C)c(C)c1C
InChIInChI=1S/C14H20N3/c1-9-7-13(12(4)11(3)10(9)2)14-8-16(5)17(6)15-14/h7-8H,1-6H3/q+1
InChIKeyPUIXSXYZBTYDNY-UHFFFAOYSA-N
XLogP2.15
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.15
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

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CID 163580363
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CID 18674738
methyl 1,2-dimethyl-5-(2,3,4,5-tetramethylphenyl)pyrrole-3-carboxylate
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1-methyl-5-(2,3,4-trimethylphenyl)-4-(3,4,5-trimethylphenyl)imidazole
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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-(2,3,4,5-tetramethylphenyl)triazol-1-ium?
The IUPAC name of 1,2-dimethyl-4-(2,3,4,5-tetramethylphenyl)triazol-1-ium (CID 161217164) is 1,2-dimethyl-4-(2,3,4,5-tetramethylphenyl)triazol-1-ium.
What is the SMILES notation for 1,2-dimethyl-4-(2,3,4,5-tetramethylphenyl)triazol-1-ium?
The canonical SMILES for 1,2-dimethyl-4-(2,3,4,5-tetramethylphenyl)triazol-1-ium is Cc1cc(-c2c[n+](C)n(C)n2)c(C)c(C)c1C.
What is the InChIKey of 1,2-dimethyl-4-(2,3,4,5-tetramethylphenyl)triazol-1-ium?
The InChIKey is PUIXSXYZBTYDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3/c1-9-7-13(12(4)11(3)10(9)2)14-8-16(5)17(6)15-14/h7-8H,1-6H3/q+1.
What are the key properties of 1,2-dimethyl-4-(2,3,4,5-tetramethylphenyl)triazol-1-ium?
1,2-dimethyl-4-(2,3,4,5-tetramethylphenyl)triazol-1-ium has a molecular weight of 230.33 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-(2,3,4,5-tetramethylphenyl)triazol-1-ium is sourced from PubChem (CID 161217164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).