1-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]benzotriazole

C16H14N6 — CID 14990852

IUPAC1-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]benzotriazole
SMILESCn1nnc2ccc(C(c3ccccc3)n3cncn3)cc21
InChIInChI=1S/C16H14N6/c1-21-15-9-13(7-8-14(15)19-20-21)16(22-11-17-10-18-22)12-5-3-2-4-6-12/h2-11,16H,1H3
InChIKeyBDJFJESGNXIRTD-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.20
Rot. Bonds3

About 1-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]benzotriazole

1-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]benzotriazole (PubChem CID 14990852) has the molecular formula C16H14N6 and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]benzotriazole.

Molecular Properties

Compound Name1-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]benzotriazole
PubChem CID14990852
Molecular FormulaC16H14N6
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Name1-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]benzotriazole
SMILESCn1nnc2ccc(C(c3ccccc3)n3cncn3)cc21
InChIInChI=1S/C16H14N6/c1-21-15-9-13(7-8-14(15)19-20-21)16(22-11-17-10-18-22)12-5-3-2-4-6-12/h2-11,16H,1H3
InChIKeyBDJFJESGNXIRTD-UHFFFAOYSA-N
XLogP2.20
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]benzotriazole?
The IUPAC name of 1-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]benzotriazole (CID 14990852) is 1-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]benzotriazole.
What is the SMILES notation for 1-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]benzotriazole?
The canonical SMILES for 1-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]benzotriazole is Cn1nnc2ccc(C(c3ccccc3)n3cncn3)cc21.
What is the InChIKey of 1-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]benzotriazole?
The InChIKey is BDJFJESGNXIRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6/c1-21-15-9-13(7-8-14(15)19-20-21)16(22-11-17-10-18-22)12-5-3-2-4-6-12/h2-11,16H,1H3.
What are the key properties of 1-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]benzotriazole?
1-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]benzotriazole has a molecular weight of 290.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]benzotriazole is sourced from PubChem (CID 14990852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).