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

C18H20N3+ — CID 91824723

IUPAC4-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium
SMILESCc1ccc(Cn2c[n+](Cc3ccccc3C)cn2)cc1
InChIInChI=1S/C18H20N3/c1-15-7-9-17(10-8-15)11-21-14-20(13-19-21)12-18-6-4-3-5-16(18)2/h3-10,13-14H,11-12H2,1-2H3/q+1
InChIKeyHWNVXFWJTGXQHX-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.88
Rot. Bonds4

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

4-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium (PubChem CID 91824723) has the molecular formula C18H20N3+ and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium
PubChem CID91824723
Molecular FormulaC18H20N3+
Molecular Weight278.38 g/mol
Exact Mass278.17
IUPAC Name4-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium
SMILESCc1ccc(Cn2c[n+](Cc3ccccc3C)cn2)cc1
InChIInChI=1S/C18H20N3/c1-15-7-9-17(10-8-15)11-21-14-20(13-19-21)12-18-6-4-3-5-16(18)2/h3-10,13-14H,11-12H2,1-2H3/q+1
InChIKeyHWNVXFWJTGXQHX-UHFFFAOYSA-N
XLogP2.88
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.88
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

1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium
CID 91824699
1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium
CID 91809619
1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-ium
CID 91824710
4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
CID 17373145
1-benzyl-1,2,4-triazol-4-ium-4-amine
CID 4245910
4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium
CID 134122531
2-(2-methylphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 60613987
4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium
CID 91885862
4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride
CID 146109962
1-methyl-2-[(4-methylphenyl)methoxymethyl]benzene
CID 58414082
1-(4-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 4724057
1-methyl-2-[5-(4-methylphenyl)pentyl]benzene
CID 173152052

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium?
The IUPAC name of 4-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium (CID 91824723) is 4-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium?
The canonical SMILES for 4-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium is Cc1ccc(Cn2c[n+](Cc3ccccc3C)cn2)cc1.
What is the InChIKey of 4-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium?
The InChIKey is HWNVXFWJTGXQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N3/c1-15-7-9-17(10-8-15)11-21-14-20(13-19-21)12-18-6-4-3-5-16(18)2/h3-10,13-14H,11-12H2,1-2H3/q+1.
What are the key properties of 4-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium?
4-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium has a molecular weight of 278.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium is sourced from PubChem (CID 91824723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).