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

C20H17FN4OS2 — CID 3243998

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1cccs1)n1nc(SCc3ccccc3F)nc1N2
InChIInChI=1S/C20H17FN4OS2/c21-13-6-2-1-5-12(13)11-28-20-23-19-22-14-7-3-8-15(26)17(14)18(25(19)24-20)16-9-4-10-27-16/h1-2,4-6,9-10,18H,3,7-8,11H2,(H,22,23,24)
InChIKeyJAOBTWGYPHMFGT-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.79
Rot. Bonds4

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

2-[(2-fluorophenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3243998) has the molecular formula C20H17FN4OS2 and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3243998
Molecular FormulaC20H17FN4OS2
Molecular Weight412.52 g/mol
Exact Mass412.08
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1cccs1)n1nc(SCc3ccccc3F)nc1N2
InChIInChI=1S/C20H17FN4OS2/c21-13-6-2-1-5-12(13)11-28-20-23-19-22-14-7-3-8-15(26)17(14)18(25(19)24-20)16-9-4-10-27-16/h1-2,4-6,9-10,18H,3,7-8,11H2,(H,22,23,24)
InChIKeyJAOBTWGYPHMFGT-UHFFFAOYSA-N
XLogP4.79
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

6,6-dimethyl-9-(2-thienyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 4320325
2-(benzylsulfanyl)-9-(thiophen-2-yl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 667050
9-(2-thienyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2792486
9-phenyl-6-(2-thienyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2983142
2-{[(2-Methylphenyl)methyl]sulfanyl}-9-(thiophen-2-YL)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-B]quinazolin-8-one
CID 3238670
6,6-dimethyl-9-(3-methylthiophen-2-yl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 4097552
2-{[(2-Fluorophenyl)methyl]sulfanyl}-5-methyl-N-phenyl-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4286321
2-(ethylsulfanyl)-9-(3-fluorophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 666796
9-(3-methylthiophen-2-yl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2792622
2-(methylsulfanyl)-9-(thiophen-2-yl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2967882
2-Benzylsulfanyl-7-(3-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4345215
2-[(2-Fluorobenzyl)thio]-7-(3-fluorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2793491

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3243998) is 2-[(2-fluorophenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1cccs1)n1nc(SCc3ccccc3F)nc1N2.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is JAOBTWGYPHMFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS2/c21-13-6-2-1-5-12(13)11-28-20-23-19-22-14-7-3-8-15(26)17(14)18(25(19)24-20)16-9-4-10-27-16/h1-2,4-6,9-10,18H,3,7-8,11H2,(H,22,23,24).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-[(2-fluorophenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 412.52 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3243998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).