3-benzoyl-1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one

C26H21N5O2 — CID 979985

IUPAC3-benzoyl-1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one
SMILESCc1ccc(Cc2nnc3n(-c4cccc(C)c4)nc(C(=O)c4ccccc4)n3c2=O)cc1
InChIInChI=1S/C26H21N5O2/c1-17-11-13-19(14-12-17)16-22-25(33)30-24(23(32)20-8-4-3-5-9-20)29-31(26(30)28-27-22)21-10-6-7-18(2)15-21/h3-15H,16H2,1-2H3
InChIKeyCDDYCBJDNUHIJA-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.71
Rot. Bonds5

About 3-benzoyl-1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one

3-benzoyl-1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one (PubChem CID 979985) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 3-benzoyl-1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one.

Molecular Properties

Compound Name3-benzoyl-1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one
PubChem CID979985
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name3-benzoyl-1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one
SMILESCc1ccc(Cc2nnc3n(-c4cccc(C)c4)nc(C(=O)c4ccccc4)n3c2=O)cc1
InChIInChI=1S/C26H21N5O2/c1-17-11-13-19(14-12-17)16-22-25(33)30-24(23(32)20-8-4-3-5-9-20)29-31(26(30)28-27-22)21-10-6-7-18(2)15-21/h3-15H,16H2,1-2H3
InChIKeyCDDYCBJDNUHIJA-UHFFFAOYSA-N
XLogP3.71
TPSA82.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one?
The IUPAC name of 3-benzoyl-1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one (CID 979985) is 3-benzoyl-1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one.
What is the SMILES notation for 3-benzoyl-1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one?
The canonical SMILES for 3-benzoyl-1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one is Cc1ccc(Cc2nnc3n(-c4cccc(C)c4)nc(C(=O)c4ccccc4)n3c2=O)cc1.
What is the InChIKey of 3-benzoyl-1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one?
The InChIKey is CDDYCBJDNUHIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-17-11-13-19(14-12-17)16-22-25(33)30-24(23(32)20-8-4-3-5-9-20)29-31(26(30)28-27-22)21-10-6-7-18(2)15-21/h3-15H,16H2,1-2H3.
What are the key properties of 3-benzoyl-1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one?
3-benzoyl-1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one has a molecular weight of 435.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one is sourced from PubChem (CID 979985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).