2-ethylsulfanyl-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C17H17FN4OS — CID 666796

IUPAC2-ethylsulfanyl-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCSc1nc2n(n1)C(c1cccc(F)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C17H17FN4OS/c1-2-24-17-20-16-19-12-7-4-8-13(23)14(12)15(22(16)21-17)10-5-3-6-11(18)9-10/h3,5-6,9,15H,2,4,7-8H2,1H3,(H,19,20,21)
InChIKeyKVIILXGPGQEIOV-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.55
Rot. Bonds3

About 2-ethylsulfanyl-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-ethylsulfanyl-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 666796) has the molecular formula C17H17FN4OS and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-ethylsulfanyl-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-ethylsulfanyl-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID666796
Molecular FormulaC17H17FN4OS
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC Name2-ethylsulfanyl-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCSc1nc2n(n1)C(c1cccc(F)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C17H17FN4OS/c1-2-24-17-20-16-19-12-7-4-8-13(23)14(12)15(22(16)21-17)10-5-3-6-11(18)9-10/h3,5-6,9,15H,2,4,7-8H2,1H3,(H,19,20,21)
InChIKeyKVIILXGPGQEIOV-UHFFFAOYSA-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

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Related Compounds

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-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
2-[(2-fluorobenzyl)thio]-9-thien-2-yl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3243998
1-[7-(4-Fluorophenyl)-1,7-dihydro-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2791019
1-[7-(2-Fluorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 4085893
2-(Benzylsulfanyl)-5-methyl-7-[4-(propan-2-YL)phenyl]-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 3440597
2-{[(2-fluorophenyl)methyl]sulfanyl}-5-methyl-7-(4-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5075064
6-methyl-9-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 667290
6-methyl-9-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3159877
2-Benzylsulfanyl-7-(3-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4345215
9-(2-fluorophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2792477

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-ethylsulfanyl-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 666796) is 2-ethylsulfanyl-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-ethylsulfanyl-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-ethylsulfanyl-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCSc1nc2n(n1)C(c1cccc(F)c1)C1=C(CCCC1=O)N2.
What is the InChIKey of 2-ethylsulfanyl-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is KVIILXGPGQEIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4OS/c1-2-24-17-20-16-19-12-7-4-8-13(23)14(12)15(22(16)21-17)10-5-3-6-11(18)9-10/h3,5-6,9,15H,2,4,7-8H2,1H3,(H,19,20,21).
What are the key properties of 2-ethylsulfanyl-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-ethylsulfanyl-9-(3-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 2-ethylsulfanyl-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 666796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).