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

C25H26N4OS — CID 136828450

IUPAC(9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)nn32)cc1
InChIInChI=1S/C25H26N4OS/c1-16-9-11-18(12-10-16)22-21-19(13-25(2,3)14-20(21)30)26-23-27-24(28-29(22)23)31-15-17-7-5-4-6-8-17/h4-12,22H,13-15H2,1-3H3,(H,26,27,28)/t22-/m1/s1
InChIKeyINKNDIJRHADGJW-JOCHJYFZSA-N
MW430.58 g/mol
LogP5.54
Rot. Bonds4

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

(9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136828450) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is (9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136828450
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name(9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)nn32)cc1
InChIInChI=1S/C25H26N4OS/c1-16-9-11-18(12-10-16)22-21-19(13-25(2,3)14-20(21)30)26-23-27-24(28-29(22)23)31-15-17-7-5-4-6-8-17/h4-12,22H,13-15H2,1-3H3,(H,26,27,28)/t22-/m1/s1
InChIKeyINKNDIJRHADGJW-JOCHJYFZSA-N
XLogP5.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-benzylsulfanyl-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3380567
(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
(9S)-2-benzylsulfanyl-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935400
(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)-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
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
(9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806909
(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
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
2-benzylsulfanyl-9-(2-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4890384
6,6-dimethyl-9-phenyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135553718
(9S)-2-benzylsulfanyl-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135884776

Frequently Asked Questions

What is the IUPAC name of (9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (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) is (9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)nn32)cc1.
What is the InChIKey of (9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is INKNDIJRHADGJW-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-16-9-11-18(12-10-16)22-21-19(13-25(2,3)14-20(21)30)26-23-27-24(28-29(22)23)31-15-17-7-5-4-6-8-17/h4-12,22H,13-15H2,1-3H3,(H,26,27,28)/t22-/m1/s1.
What are the key properties of (9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 430.58 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136828450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).