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

C17H17FN4OS — CID 135611543

IUPAC(9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCSc1nc2n(n1)[C@H](c1ccccc1F)C1=C(CCCC1=O)N2
InChIInChI=1S/C17H17FN4OS/c1-2-24-17-20-16-19-12-8-5-9-13(23)14(12)15(22(16)21-17)10-6-3-4-7-11(10)18/h3-4,6-7,15H,2,5,8-9H2,1H3,(H,19,20,21)/t15-/m1/s1
InChIKeyXKIPGYMJSGZRSG-OAHLLOKOSA-N
MW344.42 g/mol
LogP3.55
Rot. Bonds3

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

(9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135611543) has the molecular formula C17H17FN4OS and a molecular weight of 344.42 g/mol. Its IUPAC name is (9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135611543
Molecular FormulaC17H17FN4OS
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC Name(9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCSc1nc2n(n1)[C@H](c1ccccc1F)C1=C(CCCC1=O)N2
InChIInChI=1S/C17H17FN4OS/c1-2-24-17-20-16-19-12-8-5-9-13(23)14(12)15(22(16)21-17)10-6-3-4-7-11(10)18/h3-4,6-7,15H,2,5,8-9H2,1H3,(H,19,20,21)/t15-/m1/s1
InChIKeyXKIPGYMJSGZRSG-OAHLLOKOSA-N
XLogP3.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-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-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
9-(2,3-dimethoxyphenyl)-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160644
2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4887291
(9S)-9-(2-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135930255
(9S)-2-ethylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611563
9-(3-chlorophenyl)-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160635
(9R)-9-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611212
9-phenyl-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693750
(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-(2,4-dichlorophenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135710012
(9S)-2-ethylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611538

Frequently Asked Questions

What is the IUPAC name of (9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135611543) is (9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCSc1nc2n(n1)[C@H](c1ccccc1F)C1=C(CCCC1=O)N2.
What is the InChIKey of (9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is XKIPGYMJSGZRSG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17FN4OS/c1-2-24-17-20-16-19-12-8-5-9-13(23)14(12)15(22(16)21-17)10-6-3-4-7-11(10)18/h3-4,6-7,15H,2,5,8-9H2,1H3,(H,19,20,21)/t15-/m1/s1.
What are the key properties of (9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 344.42 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135611543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).