1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium

C12H16N3+ — CID 91824699

IUPAC1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium
SMILESCCn1c[n+](Cc2ccccc2C)cn1
InChIInChI=1S/C12H16N3/c1-3-15-10-14(9-13-15)8-12-7-5-4-6-11(12)2/h4-7,9-10H,3,8H2,1-2H3/q+1
InChIKeyIPOAWTRWOZVCIU-UHFFFAOYSA-N
MW202.28 g/mol
LogP1.55
Rot. Bonds3

About 1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium

1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium (PubChem CID 91824699) has the molecular formula C12H16N3+ and a molecular weight of 202.28 g/mol. Its IUPAC name is 1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium
PubChem CID91824699
Molecular FormulaC12H16N3+
Molecular Weight202.28 g/mol
Exact Mass202.13
IUPAC Name1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium
SMILESCCn1c[n+](Cc2ccccc2C)cn1
InChIInChI=1S/C12H16N3/c1-3-15-10-14(9-13-15)8-12-7-5-4-6-11(12)2/h4-7,9-10H,3,8H2,1-2H3/q+1
InChIKeyIPOAWTRWOZVCIU-UHFFFAOYSA-N
XLogP1.55
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 51.55
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-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium?
The IUPAC name of 1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium (CID 91824699) is 1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium.
What is the SMILES notation for 1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium?
The canonical SMILES for 1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium is CCn1c[n+](Cc2ccccc2C)cn1.
What is the InChIKey of 1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium?
The InChIKey is IPOAWTRWOZVCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N3/c1-3-15-10-14(9-13-15)8-12-7-5-4-6-11(12)2/h4-7,9-10H,3,8H2,1-2H3/q+1.
What are the key properties of 1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium?
1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium has a molecular weight of 202.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium is sourced from PubChem (CID 91824699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).