9-benzyl-2-(4-methylphenyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione

C23H18N4O2 — CID 135870317

IUPAC9-benzyl-2-(4-methylphenyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione
SMILESCc1ccc(-n2nc3c4cc(Cc5ccccc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIInChI=1S/C23H18N4O2/c1-15-7-10-18(11-8-15)27-23(29)26-21(25-27)19-14-17(9-12-20(19)24-22(26)28)13-16-5-3-2-4-6-16/h2-12,14H,13H2,1H3,(H,24,28)
InChIKeyAHVORQFVDUDBGE-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.23
Rot. Bonds3

About 9-benzyl-2-(4-methylphenyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione

9-benzyl-2-(4-methylphenyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione (PubChem CID 135870317) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 9-benzyl-2-(4-methylphenyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione.

Molecular Properties

Compound Name9-benzyl-2-(4-methylphenyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione
PubChem CID135870317
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC Name9-benzyl-2-(4-methylphenyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione
SMILESCc1ccc(-n2nc3c4cc(Cc5ccccc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIInChI=1S/C23H18N4O2/c1-15-7-10-18(11-8-15)27-23(29)26-21(25-27)19-14-17(9-12-20(19)24-22(26)28)13-16-5-3-2-4-6-16/h2-12,14H,13H2,1H3,(H,24,28)
InChIKeyAHVORQFVDUDBGE-UHFFFAOYSA-N
XLogP3.23
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-(4-methylphenyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione?
The IUPAC name of 9-benzyl-2-(4-methylphenyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione (CID 135870317) is 9-benzyl-2-(4-methylphenyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione.
What is the SMILES notation for 9-benzyl-2-(4-methylphenyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione?
The canonical SMILES for 9-benzyl-2-(4-methylphenyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione is Cc1ccc(-n2nc3c4cc(Cc5ccccc5)ccc4[nH]c(=O)n3c2=O)cc1.
What is the InChIKey of 9-benzyl-2-(4-methylphenyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione?
The InChIKey is AHVORQFVDUDBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2/c1-15-7-10-18(11-8-15)27-23(29)26-21(25-27)19-14-17(9-12-20(19)24-22(26)28)13-16-5-3-2-4-6-16/h2-12,14H,13H2,1H3,(H,24,28).
What are the key properties of 9-benzyl-2-(4-methylphenyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione?
9-benzyl-2-(4-methylphenyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione has a molecular weight of 382.42 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-(4-methylphenyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione is sourced from PubChem (CID 135870317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).