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

C24H20N4O2 — CID 135870322

IUPAC2-(4-methylphenyl)-9-(2-phenylethyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione
SMILESCc1ccc(-n2nc3c4cc(CCc5ccccc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIInChI=1S/C24H20N4O2/c1-16-7-12-19(13-8-16)28-24(30)27-22(26-28)20-15-18(11-14-21(20)25-23(27)29)10-9-17-5-3-2-4-6-17/h2-8,11-15H,9-10H2,1H3,(H,25,29)
InChIKeyOEIRQQZGARGKRG-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.42
Rot. Bonds4

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

2-(4-methylphenyl)-9-(2-phenylethyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione (PubChem CID 135870322) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-(4-methylphenyl)-9-(2-phenylethyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)-9-(2-phenylethyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione
PubChem CID135870322
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name2-(4-methylphenyl)-9-(2-phenylethyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione
SMILESCc1ccc(-n2nc3c4cc(CCc5ccccc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIInChI=1S/C24H20N4O2/c1-16-7-12-19(13-8-16)28-24(30)27-22(26-28)20-15-18(11-14-21(20)25-23(27)29)10-9-17-5-3-2-4-6-17/h2-8,11-15H,9-10H2,1H3,(H,25,29)
InChIKeyOEIRQQZGARGKRG-UHFFFAOYSA-N
XLogP3.42
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-9-(2-phenylethyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione?
The IUPAC name of 2-(4-methylphenyl)-9-(2-phenylethyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione (CID 135870322) is 2-(4-methylphenyl)-9-(2-phenylethyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione.
What is the SMILES notation for 2-(4-methylphenyl)-9-(2-phenylethyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione?
The canonical SMILES for 2-(4-methylphenyl)-9-(2-phenylethyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione is Cc1ccc(-n2nc3c4cc(CCc5ccccc5)ccc4[nH]c(=O)n3c2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-9-(2-phenylethyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione?
The InChIKey is OEIRQQZGARGKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-16-7-12-19(13-8-16)28-24(30)27-22(26-28)20-15-18(11-14-21(20)25-23(27)29)10-9-17-5-3-2-4-6-17/h2-8,11-15H,9-10H2,1H3,(H,25,29).
What are the key properties of 2-(4-methylphenyl)-9-(2-phenylethyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione?
2-(4-methylphenyl)-9-(2-phenylethyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione has a molecular weight of 396.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-9-(2-phenylethyl)-6H-[1,2,4]triazolo[4,3-c]quinazoline-3,5-dione is sourced from PubChem (CID 135870322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).