2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one

C18H18N4OS — CID 66505891

IUPAC2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
SMILESCCSc1nc2ncc3c(n2n1)CC(c1ccc(C)cc1)CC3=O
InChIInChI=1S/C18H18N4OS/c1-3-24-18-20-17-19-10-14-15(22(17)21-18)8-13(9-16(14)23)12-6-4-11(2)5-7-12/h4-7,10,13H,3,8-9H2,1-2H3
InChIKeySYNDBAKTZZAHAI-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.46
Rot. Bonds3

About 2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one

2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one (PubChem CID 66505891) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one.

Molecular Properties

Compound Name2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
PubChem CID66505891
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
SMILESCCSc1nc2ncc3c(n2n1)CC(c1ccc(C)cc1)CC3=O
InChIInChI=1S/C18H18N4OS/c1-3-24-18-20-17-19-10-14-15(22(17)21-18)8-13(9-16(14)23)12-6-4-11(2)5-7-12/h4-7,10,13H,3,8-9H2,1-2H3
InChIKeySYNDBAKTZZAHAI-UHFFFAOYSA-N
XLogP3.46
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one with MolForge

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505925
8-(4-methylphenyl)-2-propyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66506081
8-(4-methoxyphenyl)-2-propylsulfanyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505895
8-(4-methylphenyl)-2-phenyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505822
2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66507806
2-cyclohexyl-8-(4-propan-2-ylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505815
2-cyclohexyl-8-phenyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66506060
2-(2-methoxyethylsulfanyl)-8-methyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505553
2-cyclohexyl-8-(3-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66508115
8-phenyl-2-thiophen-2-yl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505888
8-(3-methylphenyl)-2-thiophen-2-yl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66507732
8-(4-methoxyphenyl)-2-thiophen-2-yl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505878

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
The IUPAC name of 2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one (CID 66505891) is 2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one.
What is the SMILES notation for 2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
The canonical SMILES for 2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one is CCSc1nc2ncc3c(n2n1)CC(c1ccc(C)cc1)CC3=O.
What is the InChIKey of 2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
The InChIKey is SYNDBAKTZZAHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-3-24-18-20-17-19-10-14-15(22(17)21-18)8-13(9-16(14)23)12-6-4-11(2)5-7-12/h4-7,10,13H,3,8-9H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one has a molecular weight of 338.44 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one is sourced from PubChem (CID 66505891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).