(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C19H22N4OS — CID 135611583

IUPAC(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C19H22N4OS/c1-11-5-7-12(8-6-11)16-15-13(9-19(2,3)10-14(15)24)20-17-21-18(25-4)22-23(16)17/h5-8,16H,9-10H2,1-4H3,(H,20,21,22)/t16-/m1/s1
InChIKeyANBUWIJDJADGSB-MRXNPFEDSA-N
MW354.48 g/mol
LogP3.97
Rot. Bonds2

About (9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135611583) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is (9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135611583
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C19H22N4OS/c1-11-5-7-12(8-6-11)16-15-13(9-19(2,3)10-14(15)24)20-17-21-18(25-4)22-23(16)17/h5-8,16H,9-10H2,1-4H3,(H,20,21,22)/t16-/m1/s1
InChIKeyANBUWIJDJADGSB-MRXNPFEDSA-N
XLogP3.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160653
6,6-dimethyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4893407
(9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136828450
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135572974
(9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136701395
(9R)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611600
(9R)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806878
(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806798
(9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806990
9-(2-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4891190
(9S)-9-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690488
2-[(2,4-dimethylphenyl)methylsulfanyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135573001

Frequently Asked Questions

What is the IUPAC name of (9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135611583) is (9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ANBUWIJDJADGSB-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-11-5-7-12(8-6-11)16-15-13(9-19(2,3)10-14(15)24)20-17-21-18(25-4)22-23(16)17/h5-8,16H,9-10H2,1-4H3,(H,20,21,22)/t16-/m1/s1.
What are the key properties of (9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 354.48 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135611583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).