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

C23H21FN4O2S — CID 136761638

IUPAC(9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc(F)cc4)nn32)cc1
InChIInChI=1S/C23H21FN4O2S/c1-30-17-11-7-15(8-12-17)21-20-18(3-2-4-19(20)29)25-22-26-23(27-28(21)22)31-13-14-5-9-16(24)10-6-14/h5-12,21H,2-4,13H2,1H3,(H,25,26,27)/t21-/m0/s1
InChIKeyVKLXYVVXKUOSHB-NRFANRHFSA-N
MW436.51 g/mol
LogP4.74
Rot. Bonds5

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

(9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136761638) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is (9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136761638
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name(9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc(F)cc4)nn32)cc1
InChIInChI=1S/C23H21FN4O2S/c1-30-17-11-7-15(8-12-17)21-20-18(3-2-4-19(20)29)25-22-26-23(27-28(21)22)31-13-14-5-9-16(24)10-6-14/h5-12,21H,2-4,13H2,1H3,(H,25,26,27)/t21-/m0/s1
InChIKeyVKLXYVVXKUOSHB-NRFANRHFSA-N
XLogP4.74
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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
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
2-benzylsulfanyl-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4025739
9-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3930692
2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3634026
(9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136833766
(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
(9R)-9-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135930242
2-butylsulfanyl-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135609822
(9R)-2-benzylsulfanyl-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554684
(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 (9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (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) is (9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc(F)cc4)nn32)cc1.
What is the InChIKey of (9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is VKLXYVVXKUOSHB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-30-17-11-7-15(8-12-17)21-20-18(3-2-4-19(20)29)25-22-26-23(27-28(21)22)31-13-14-5-9-16(24)10-6-14/h5-12,21H,2-4,13H2,1H3,(H,25,26,27)/t21-/m0/s1.
What are the key properties of (9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 436.51 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136761638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).