2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C25H26N4O2S — CID 135696218

IUPAC2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCSc1nc2n(n1)C(c1cccc(OCc3ccc(C)cc3)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C25H26N4O2S/c1-3-32-25-27-24-26-20-8-5-9-21(30)22(20)23(29(24)28-25)18-6-4-7-19(14-18)31-15-17-12-10-16(2)11-13-17/h4,6-7,10-14,23H,3,5,8-9,15H2,1-2H3,(H,26,27,28)
InChIKeyPTJAPECHYLOSQE-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.30
Rot. Bonds6

About 2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135696218) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135696218
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCSc1nc2n(n1)C(c1cccc(OCc3ccc(C)cc3)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C25H26N4O2S/c1-3-32-25-27-24-26-20-8-5-9-21(30)22(20)23(29(24)28-25)18-6-4-7-19(14-18)31-15-17-12-10-16(2)11-13-17/h4,6-7,10-14,23H,3,5,8-9,15H2,1-2H3,(H,26,27,28)
InChIKeyPTJAPECHYLOSQE-UHFFFAOYSA-N
XLogP5.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9S)-2-ethylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611538
2-butylsulfanyl-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693963
9-[3-[(4-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696213
9-(3-chlorophenyl)-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160635
2-benzylsulfanyl-6,6-dimethyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135793729
2-[(2-chlorophenyl)methylsulfanyl]-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135663170
2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3634026
9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696125
benzyl 2-ethylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695582
propan-2-yl 2-ethylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695580
(9S)-9-(4-ethoxy-3-methoxyphenyl)-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136807035
(9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761633

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135696218) is 2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCSc1nc2n(n1)C(c1cccc(OCc3ccc(C)cc3)c1)C1=C(CCCC1=O)N2.
What is the InChIKey of 2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is PTJAPECHYLOSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-3-32-25-27-24-26-20-8-5-9-21(30)22(20)23(29(24)28-25)18-6-4-7-19(14-18)31-15-17-12-10-16(2)11-13-17/h4,6-7,10-14,23H,3,5,8-9,15H2,1-2H3,(H,26,27,28).
What are the key properties of 2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 446.58 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135696218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).