6-[(4-methylphenyl)methyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one

C23H19N4O+ — CID 156591147

IUPAC6-[(4-methylphenyl)methyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one
SMILESCc1ccc(Cn2c(=O)n3nc(-c4ccccc4)[nH+]c3c3ccccc32)cc1
InChIInChI=1S/C23H18N4O/c1-16-11-13-17(14-12-16)15-26-20-10-6-5-9-19(20)22-24-21(25-27(22)23(26)28)18-7-3-2-4-8-18/h2-14H,15H2,1H3/p+1
InChIKeyQHCZQTDCUYITRZ-UHFFFAOYSA-O
MW367.43 g/mol
LogP3.49
Rot. Bonds3

About 6-[(4-methylphenyl)methyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one

6-[(4-methylphenyl)methyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one (PubChem CID 156591147) has the molecular formula C23H19N4O+ and a molecular weight of 367.43 g/mol. Its IUPAC name is 6-[(4-methylphenyl)methyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one.

Molecular Properties

Compound Name6-[(4-methylphenyl)methyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one
PubChem CID156591147
Molecular FormulaC23H19N4O+
Molecular Weight367.43 g/mol
Exact Mass367.16
IUPAC Name6-[(4-methylphenyl)methyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one
SMILESCc1ccc(Cn2c(=O)n3nc(-c4ccccc4)[nH+]c3c3ccccc32)cc1
InChIInChI=1S/C23H18N4O/c1-16-11-13-17(14-12-16)15-26-20-10-6-5-9-19(20)22-24-21(25-27(22)23(26)28)18-7-3-2-4-8-18/h2-14H,15H2,1H3/p+1
InChIKeyQHCZQTDCUYITRZ-UHFFFAOYSA-O
XLogP3.49
TPSA53.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)methyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one?
The IUPAC name of 6-[(4-methylphenyl)methyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one (CID 156591147) is 6-[(4-methylphenyl)methyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one.
What is the SMILES notation for 6-[(4-methylphenyl)methyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one?
The canonical SMILES for 6-[(4-methylphenyl)methyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one is Cc1ccc(Cn2c(=O)n3nc(-c4ccccc4)[nH+]c3c3ccccc32)cc1.
What is the InChIKey of 6-[(4-methylphenyl)methyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one?
The InChIKey is QHCZQTDCUYITRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18N4O/c1-16-11-13-17(14-12-16)15-26-20-10-6-5-9-19(20)22-24-21(25-27(22)23(26)28)18-7-3-2-4-8-18/h2-14H,15H2,1H3/p+1.
What are the key properties of 6-[(4-methylphenyl)methyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one?
6-[(4-methylphenyl)methyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one has a molecular weight of 367.43 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)methyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one is sourced from PubChem (CID 156591147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).