5-methyl-1-[5-(4-methylphenyl)-2H-triazol-4-yl]benzotriazole

C16H14N6 — CID 67151443

IUPAC5-methyl-1-[5-(4-methylphenyl)-2H-triazol-4-yl]benzotriazole
SMILESCc1ccc(-c2n[nH]nc2-n2nnc3cc(C)ccc32)cc1
InChIInChI=1S/C16H14N6/c1-10-3-6-12(7-4-10)15-16(19-20-18-15)22-14-8-5-11(2)9-13(14)17-21-22/h3-9H,1-2H3,(H,18,19,20)
InChIKeyYIQJYDICGXAJNE-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.82
Rot. Bonds2

About 5-methyl-1-[5-(4-methylphenyl)-2H-triazol-4-yl]benzotriazole

5-methyl-1-[5-(4-methylphenyl)-2H-triazol-4-yl]benzotriazole (PubChem CID 67151443) has the molecular formula C16H14N6 and a molecular weight of 290.33 g/mol. Its IUPAC name is 5-methyl-1-[5-(4-methylphenyl)-2H-triazol-4-yl]benzotriazole.

Molecular Properties

Compound Name5-methyl-1-[5-(4-methylphenyl)-2H-triazol-4-yl]benzotriazole
PubChem CID67151443
Molecular FormulaC16H14N6
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Name5-methyl-1-[5-(4-methylphenyl)-2H-triazol-4-yl]benzotriazole
SMILESCc1ccc(-c2n[nH]nc2-n2nnc3cc(C)ccc32)cc1
InChIInChI=1S/C16H14N6/c1-10-3-6-12(7-4-10)15-16(19-20-18-15)22-14-8-5-11(2)9-13(14)17-21-22/h3-9H,1-2H3,(H,18,19,20)
InChIKeyYIQJYDICGXAJNE-UHFFFAOYSA-N
XLogP2.82
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[5-(4-methylphenyl)-2H-triazol-4-yl]benzotriazole?
The IUPAC name of 5-methyl-1-[5-(4-methylphenyl)-2H-triazol-4-yl]benzotriazole (CID 67151443) is 5-methyl-1-[5-(4-methylphenyl)-2H-triazol-4-yl]benzotriazole.
What is the SMILES notation for 5-methyl-1-[5-(4-methylphenyl)-2H-triazol-4-yl]benzotriazole?
The canonical SMILES for 5-methyl-1-[5-(4-methylphenyl)-2H-triazol-4-yl]benzotriazole is Cc1ccc(-c2n[nH]nc2-n2nnc3cc(C)ccc32)cc1.
What is the InChIKey of 5-methyl-1-[5-(4-methylphenyl)-2H-triazol-4-yl]benzotriazole?
The InChIKey is YIQJYDICGXAJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6/c1-10-3-6-12(7-4-10)15-16(19-20-18-15)22-14-8-5-11(2)9-13(14)17-21-22/h3-9H,1-2H3,(H,18,19,20).
What are the key properties of 5-methyl-1-[5-(4-methylphenyl)-2H-triazol-4-yl]benzotriazole?
5-methyl-1-[5-(4-methylphenyl)-2H-triazol-4-yl]benzotriazole has a molecular weight of 290.33 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[5-(4-methylphenyl)-2H-triazol-4-yl]benzotriazole is sourced from PubChem (CID 67151443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).