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

C32H27N5O2S — CID 135572583

IUPAC9-(2-methylphenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccccc1C1C2=C(CCCC2=O)Nc2nc(SCc3ccc(-c4ncc(-c5ccccc5)o4)cc3)nn21
InChIInChI=1S/C32H27N5O2S/c1-20-8-5-6-11-24(20)29-28-25(12-7-13-26(28)38)34-31-35-32(36-37(29)31)40-19-21-14-16-23(17-15-21)30-33-18-27(39-30)22-9-3-2-4-10-22/h2-6,8-11,14-18,29H,7,12-13,19H2,1H3,(H,34,35,36)
InChIKeyROMHZTGRXRIBTA-UHFFFAOYSA-N
MW545.67 g/mol
LogP7.22
Rot. Bonds6

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

9-(2-methylphenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135572583) has the molecular formula C32H27N5O2S and a molecular weight of 545.67 g/mol. Its IUPAC name is 9-(2-methylphenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(2-methylphenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135572583
Molecular FormulaC32H27N5O2S
Molecular Weight545.67 g/mol
Exact Mass545.19
IUPAC Name9-(2-methylphenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccccc1C1C2=C(CCCC2=O)Nc2nc(SCc3ccc(-c4ncc(-c5ccccc5)o4)cc3)nn21
InChIInChI=1S/C32H27N5O2S/c1-20-8-5-6-11-24(20)29-28-25(12-7-13-26(28)38)34-31-35-32(36-37(29)31)40-19-21-14-16-23(17-15-21)30-33-18-27(39-30)22-9-3-2-4-10-22/h2-6,8-11,14-18,29H,7,12-13,19H2,1H3,(H,34,35,36)
InChIKeyROMHZTGRXRIBTA-UHFFFAOYSA-N
XLogP7.22
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(9R)-9-(2-methylphenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136720060
9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135936444
(9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136720070
(9S)-9-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136833750
(9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136793332
2-benzylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4859486
(9S)-2-benzylsulfanyl-9-(2,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135881974
(9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136793378
(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
2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3450578
9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135609789
(9R)-2-benzylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690242

Frequently Asked Questions

What is the IUPAC name of 9-(2-methylphenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(2-methylphenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135572583) is 9-(2-methylphenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(2-methylphenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(2-methylphenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccccc1C1C2=C(CCCC2=O)Nc2nc(SCc3ccc(-c4ncc(-c5ccccc5)o4)cc3)nn21.
What is the InChIKey of 9-(2-methylphenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ROMHZTGRXRIBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O2S/c1-20-8-5-6-11-24(20)29-28-25(12-7-13-26(28)38)34-31-35-32(36-37(29)31)40-19-21-14-16-23(17-15-21)30-33-18-27(39-30)22-9-3-2-4-10-22/h2-6,8-11,14-18,29H,7,12-13,19H2,1H3,(H,34,35,36).
What are the key properties of 9-(2-methylphenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(2-methylphenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 545.67 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylphenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135572583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).