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

C23H21FN4OS — CID 136761633

IUPAC(9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc(F)cc4)nn32)cc1
InChIInChI=1S/C23H21FN4OS/c1-14-5-9-16(10-6-14)21-20-18(3-2-4-19(20)29)25-22-26-23(27-28(21)22)30-13-15-7-11-17(24)12-8-15/h5-12,21H,2-4,13H2,1H3,(H,25,26,27)/t21-/m1/s1
InChIKeyPKYIPWSILZLEFR-OAQYLSRUSA-N
MW420.51 g/mol
LogP5.04
Rot. Bonds4

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

(9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136761633) has the molecular formula C23H21FN4OS and a molecular weight of 420.51 g/mol. Its IUPAC name is (9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136761633
Molecular FormulaC23H21FN4OS
Molecular Weight420.51 g/mol
Exact Mass420.14
IUPAC Name(9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc(F)cc4)nn32)cc1
InChIInChI=1S/C23H21FN4OS/c1-14-5-9-16(10-6-14)21-20-18(3-2-4-19(20)29)25-22-26-23(27-28(21)22)30-13-15-7-11-17(24)12-8-15/h5-12,21H,2-4,13H2,1H3,(H,25,26,27)/t21-/m1/s1
InChIKeyPKYIPWSILZLEFR-OAQYLSRUSA-N
XLogP5.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[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

(9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761638
(9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136842898
9-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135572838
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)-9-(3-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761623
2-benzylsulfanyl-9-(3,5-difluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4886727
2-butylsulfanyl-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135609822
(9S)-9-(4-methylphenyl)-2-prop-2-enylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611572
(9S)-9-(4-methylphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136833738
(9R)-2-benzylsulfanyl-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554684
(9S)-9-(4-fluorophenyl)-2-prop-2-enylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611576
(9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1405853

Frequently Asked Questions

What is the IUPAC name of (9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (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) is (9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc(F)cc4)nn32)cc1.
What is the InChIKey of (9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is PKYIPWSILZLEFR-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21FN4OS/c1-14-5-9-16(10-6-14)21-20-18(3-2-4-19(20)29)25-22-26-23(27-28(21)22)30-13-15-7-11-17(24)12-8-15/h5-12,21H,2-4,13H2,1H3,(H,25,26,27)/t21-/m1/s1.
What are the key properties of (9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 420.51 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136761633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).