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

C25H26N4O3S — CID 136761690

IUPAC(9R)-9-(2,3-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4C)nn32)c1OC
InChIInChI=1S/C25H26N4O3S/c1-15-8-4-5-9-16(15)14-33-25-27-24-26-18-11-7-12-19(30)21(18)22(29(24)28-25)17-10-6-13-20(31-2)23(17)32-3/h4-6,8-10,13,22H,7,11-12,14H2,1-3H3,(H,26,27,28)/t22-/m1/s1
InChIKeyDUJIPFDQCZWWMD-JOCHJYFZSA-N
MW462.58 g/mol
LogP4.92
Rot. Bonds6

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

(9R)-9-(2,3-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136761690) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is (9R)-9-(2,3-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-9-(2,3-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136761690
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name(9R)-9-(2,3-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4C)nn32)c1OC
InChIInChI=1S/C25H26N4O3S/c1-15-8-4-5-9-16(15)14-33-25-27-24-26-18-11-7-12-19(30)21(18)22(29(24)28-25)17-10-6-13-20(31-2)23(17)32-3/h4-6,8-10,13,22H,7,11-12,14H2,1-3H3,(H,26,27,28)/t22-/m1/s1
InChIKeyDUJIPFDQCZWWMD-JOCHJYFZSA-N
XLogP4.92
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9R)-9-(2,3-dimethoxyphenyl)-2-[(2-methylphenyl)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

9-(2,3-dimethoxyphenyl)-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160644
9-(2,3-dimethoxyphenyl)-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4889747
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-ethylsulfanyl-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611545
9-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4886093
(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-[(2-chlorophenyl)methylsulfanyl]-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1406076
2-[(2-chlorophenyl)methylsulfanyl]-9-(2-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135664814
9-(2-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135573020
(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
(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
(9R)-2-benzylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136674569

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(2,3-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-9-(2,3-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136761690) is (9R)-9-(2,3-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-9-(2,3-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-9-(2,3-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4C)nn32)c1OC.
What is the InChIKey of (9R)-9-(2,3-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is DUJIPFDQCZWWMD-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-15-8-4-5-9-16(15)14-33-25-27-24-26-18-11-7-12-19(30)21(18)22(29(24)28-25)17-10-6-13-20(31-2)23(17)32-3/h4-6,8-10,13,22H,7,11-12,14H2,1-3H3,(H,26,27,28)/t22-/m1/s1.
What are the key properties of (9R)-9-(2,3-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-9-(2,3-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 462.58 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(2,3-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136761690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).