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

C20H18N4O2S — CID 136754845

IUPAC(6S,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C20H18N4O2S/c1-27-14-6-4-12(5-7-14)19-18-15(23-20-21-11-22-24(19)20)9-13(10-16(18)25)17-3-2-8-26-17/h2-8,11,13,19H,9-10H2,1H3,(H,21,22,23)/t13-,19-/m0/s1
InChIKeyFJCSFSXIQJCVHR-DJJJIMSYSA-N
MW378.46 g/mol
LogP4.01
Rot. Bonds3

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

(6S,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136754845) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is (6S,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136754845
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name(6S,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C20H18N4O2S/c1-27-14-6-4-12(5-7-14)19-18-15(23-20-21-11-22-24(19)20)9-13(10-16(18)25)17-3-2-8-26-17/h2-8,11,13,19H,9-10H2,1H3,(H,21,22,23)/t13-,19-/m0/s1
InChIKeyFJCSFSXIQJCVHR-DJJJIMSYSA-N
XLogP4.01
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(6R,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754847
(6S,9S)-6-(furan-2-yl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937585
6-(furan-2-yl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135762319
(6S,9R)-9-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135766801
(6S,9S)-6-(furan-2-yl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135619017
(6R,9S)-9-(3-chlorophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135766782
9-(3-ethoxyphenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135644990
(6S,9R)-6-(furan-2-yl)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754868
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611432
(6R,9S)-9-(2,4-dichlorophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754874
(6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135577519
(9S)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136664094

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136754845) is (6S,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CSc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ncnn32)cc1.
What is the InChIKey of (6S,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is FJCSFSXIQJCVHR-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-27-14-6-4-12(5-7-14)19-18-15(23-20-21-11-22-24(19)20)9-13(10-16(18)25)17-3-2-8-26-17/h2-8,11,13,19H,9-10H2,1H3,(H,21,22,23)/t13-,19-/m0/s1.
What are the key properties of (6S,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 378.46 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136754845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).