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

C18H20N4O2S — CID 135904694

IUPAC(6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCSc1nc2n(n1)[C@@H](c1cccc(O)c1)C1=C(C[C@@H](C)CC1=O)N2
InChIInChI=1S/C18H20N4O2S/c1-3-25-18-20-17-19-13-7-10(2)8-14(24)15(13)16(22(17)21-18)11-5-4-6-12(23)9-11/h4-6,9-10,16,23H,3,7-8H2,1-2H3,(H,19,20,21)/t10-,16+/m1/s1
InChIKeyCCJVHVYHKBTEME-HWPZZCPQSA-N
MW356.45 g/mol
LogP3.36
Rot. Bonds3

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

(6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135904694) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is (6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135904694
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name(6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCSc1nc2n(n1)[C@@H](c1cccc(O)c1)C1=C(C[C@@H](C)CC1=O)N2
InChIInChI=1S/C18H20N4O2S/c1-3-25-18-20-17-19-13-7-10(2)8-14(24)15(13)16(22(17)21-18)11-5-4-6-12(23)9-11/h4-6,9-10,16,23H,3,7-8H2,1-2H3,(H,19,20,21)/t10-,16+/m1/s1
InChIKeyCCJVHVYHKBTEME-HWPZZCPQSA-N
XLogP3.36
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904687
(6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937546
(6R,9S)-2-ethylsulfanyl-6-methyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904658
(6S,9S)-9-(3-bromophenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904636
(6S,9S)-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135874780
(6R,9S)-9-(3-methoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904628
(6R,9R)-9-(3-methoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904627
(6S,9R)-9-(3-methoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904629
9-(3-chlorophenyl)-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160635
(9R)-2-benzylsulfanyl-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772326
(6R,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934248
(6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934247

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135904694) is (6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCSc1nc2n(n1)[C@@H](c1cccc(O)c1)C1=C(C[C@@H](C)CC1=O)N2.
What is the InChIKey of (6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is CCJVHVYHKBTEME-HWPZZCPQSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-3-25-18-20-17-19-13-7-10(2)8-14(24)15(13)16(22(17)21-18)11-5-4-6-12(23)9-11/h4-6,9-10,16,23H,3,7-8H2,1-2H3,(H,19,20,21)/t10-,16+/m1/s1.
What are the key properties of (6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 356.45 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135904694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).