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

C26H27ClN4O2S — CID 135696213

IUPAC9-[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
SMILESCCSc1nc2n(n1)C(c1cccc(OCc3ccc(Cl)cc3)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C26H27ClN4O2S/c1-4-34-25-29-24-28-20-13-26(2,3)14-21(32)22(20)23(31(24)30-25)17-6-5-7-19(12-17)33-15-16-8-10-18(27)11-9-16/h5-12,23H,4,13-15H2,1-3H3,(H,28,29,30)
InChIKeyYCSOXTFLIPEXTF-UHFFFAOYSA-N
MW495.05 g/mol
LogP6.28
Rot. Bonds6

About 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

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 (PubChem CID 135696213) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID135696213
Molecular FormulaC26H27ClN4O2S
Molecular Weight495.05 g/mol
Exact Mass494.15
IUPAC Name9-[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
SMILESCCSc1nc2n(n1)C(c1cccc(OCc3ccc(Cl)cc3)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C26H27ClN4O2S/c1-4-34-25-29-24-28-20-13-26(2,3)14-21(32)22(20)23(31(24)30-25)17-6-5-7-19(12-17)33-15-16-8-10-18(27)11-9-16/h5-12,23H,4,13-15H2,1-3H3,(H,28,29,30)
InChIKeyYCSOXTFLIPEXTF-UHFFFAOYSA-N
XLogP6.28
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

9-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696211
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
9-[4-[(4-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135806977
9-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696063
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
2-ethylsulfanyl-9-(3-methoxy-4-phenylmethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696080
(9S)-9-(4-ethylphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772329
9-(3,4-diethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696110
9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135806671
(9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135689662
9-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807003
(9S)-9-(3-chlorophenyl)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136807075

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCSc1nc2n(n1)C(c1cccc(OCc3ccc(Cl)cc3)c1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 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?
The InChIKey is YCSOXTFLIPEXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-4-34-25-29-24-28-20-13-26(2,3)14-21(32)22(20)23(31(24)30-25)17-6-5-7-19(12-17)33-15-16-8-10-18(27)11-9-16/h5-12,23H,4,13-15H2,1-3H3,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 495.05 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135696213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).