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

C25H26N4O2S — CID 136695883

IUPAC(9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccccc3)nn21
InChIInChI=1S/C25H26N4O2S/c1-25(2)13-18-21(19(30)14-25)22(17-11-7-8-12-20(17)31-3)29-23(26-18)27-24(28-29)32-15-16-9-5-4-6-10-16/h4-12,22H,13-15H2,1-3H3,(H,26,27,28)/t22-/m0/s1
InChIKeySLKIPFXXLBNJEZ-QFIPXVFZSA-N
MW446.58 g/mol
LogP5.24
Rot. Bonds5

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

(9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136695883) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is (9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136695883
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name(9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccccc3)nn21
InChIInChI=1S/C25H26N4O2S/c1-25(2)13-18-21(19(30)14-25)22(17-11-7-8-12-20(17)31-3)29-23(26-18)27-24(28-29)32-15-16-9-5-4-6-10-16/h4-12,22H,13-15H2,1-3H3,(H,26,27,28)/t22-/m0/s1
InChIKeySLKIPFXXLBNJEZ-QFIPXVFZSA-N
XLogP5.24
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806961
(9S)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690483
9-(2-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696221
(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
(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
9-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135793853
2,9-bis(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135769199
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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136695883) is (9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccccc3)nn21.
What is the InChIKey of (9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is SLKIPFXXLBNJEZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-25(2)13-18-21(19(30)14-25)22(17-11-7-8-12-20(17)31-3)29-23(26-18)27-24(28-29)32-15-16-9-5-4-6-10-16/h4-12,22H,13-15H2,1-3H3,(H,26,27,28)/t22-/m0/s1.
What are the key properties of (9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 446.58 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136695883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).