3-methyl-1-[(2-methylphenyl)methyl]-5-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazole

C19H18N6 — CID 166388221

IUPAC3-methyl-1-[(2-methylphenyl)methyl]-5-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazole
SMILESCc1nc(-c2ncn(-c3ccccc3)n2)n(Cc2ccccc2C)n1
InChIInChI=1S/C19H18N6/c1-14-8-6-7-9-16(14)12-24-19(21-15(2)22-24)18-20-13-25(23-18)17-10-4-3-5-11-17/h3-11,13H,12H2,1-2H3
InChIKeyLJENTPALZMDLBO-UHFFFAOYSA-N
MW330.40 g/mol
LogP3.19
Rot. Bonds4

About 3-methyl-1-[(2-methylphenyl)methyl]-5-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazole

3-methyl-1-[(2-methylphenyl)methyl]-5-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazole (PubChem CID 166388221) has the molecular formula C19H18N6 and a molecular weight of 330.40 g/mol. Its IUPAC name is 3-methyl-1-[(2-methylphenyl)methyl]-5-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-1-[(2-methylphenyl)methyl]-5-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazole
PubChem CID166388221
Molecular FormulaC19H18N6
Molecular Weight330.40 g/mol
Exact Mass330.16
IUPAC Name3-methyl-1-[(2-methylphenyl)methyl]-5-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazole
SMILESCc1nc(-c2ncn(-c3ccccc3)n2)n(Cc2ccccc2C)n1
InChIInChI=1S/C19H18N6/c1-14-8-6-7-9-16(14)12-24-19(21-15(2)22-24)18-20-13-25(23-18)17-10-4-3-5-11-17/h3-11,13H,12H2,1-2H3
InChIKeyLJENTPALZMDLBO-UHFFFAOYSA-N
XLogP3.19
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-methylphenyl)methyl]-5-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazole?
The IUPAC name of 3-methyl-1-[(2-methylphenyl)methyl]-5-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazole (CID 166388221) is 3-methyl-1-[(2-methylphenyl)methyl]-5-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-methyl-1-[(2-methylphenyl)methyl]-5-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-methyl-1-[(2-methylphenyl)methyl]-5-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazole is Cc1nc(-c2ncn(-c3ccccc3)n2)n(Cc2ccccc2C)n1.
What is the InChIKey of 3-methyl-1-[(2-methylphenyl)methyl]-5-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazole?
The InChIKey is LJENTPALZMDLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6/c1-14-8-6-7-9-16(14)12-24-19(21-15(2)22-24)18-20-13-25(23-18)17-10-4-3-5-11-17/h3-11,13H,12H2,1-2H3.
What are the key properties of 3-methyl-1-[(2-methylphenyl)methyl]-5-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazole?
3-methyl-1-[(2-methylphenyl)methyl]-5-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazole has a molecular weight of 330.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-methylphenyl)methyl]-5-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazole is sourced from PubChem (CID 166388221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).