(6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H17ClN4O2S — CID 29100742

IUPAC(6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C(CSc1nc2nc3c(cn2n1)C(=O)C[C@H](c1ccc(Cl)cc1)C3)c1ccccc1
InChIInChI=1S/C23H17ClN4O2S/c24-17-8-6-14(7-9-17)16-10-19-18(20(29)11-16)12-28-22(25-19)26-23(27-28)31-13-21(30)15-4-2-1-3-5-15/h1-9,12,16H,10-11,13H2/t16-/m1/s1
InChIKeyRHTQQWICLZAITC-MRXNPFEDSA-N
MW448.94 g/mol
LogP4.67
Rot. Bonds5

About (6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 29100742) has the molecular formula C23H17ClN4O2S and a molecular weight of 448.94 g/mol. Its IUPAC name is (6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID29100742
Molecular FormulaC23H17ClN4O2S
Molecular Weight448.94 g/mol
Exact Mass448.08
IUPAC Name(6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C(CSc1nc2nc3c(cn2n1)C(=O)C[C@H](c1ccc(Cl)cc1)C3)c1ccccc1
InChIInChI=1S/C23H17ClN4O2S/c24-17-8-6-14(7-9-17)16-10-19-18(20(29)11-16)12-28-22(25-19)26-23(27-28)31-13-21(30)15-4-2-1-3-5-15/h1-9,12,16H,10-11,13H2/t16-/m1/s1
InChIKeyRHTQQWICLZAITC-MRXNPFEDSA-N
XLogP4.67
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.94
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(6R)-2-benzylsulfanyl-6-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100722
ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate
CID 16652608
2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4891559
2-(4-chlorophenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17197639
6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035403
ethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate
CID 17035421
(6R)-2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100686
2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17228136
(6R)-6-(3-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156996
(6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156663
(6S)-6-phenyl-2-propyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 25421002
(6R)-2-(4-chlorophenyl)-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100671

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 29100742) is (6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C(CSc1nc2nc3c(cn2n1)C(=O)C[C@H](c1ccc(Cl)cc1)C3)c1ccccc1.
What is the InChIKey of (6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is RHTQQWICLZAITC-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H17ClN4O2S/c24-17-8-6-14(7-9-17)16-10-19-18(20(29)11-16)12-28-22(25-19)26-23(27-28)31-13-21(30)15-4-2-1-3-5-15/h1-9,12,16H,10-11,13H2/t16-/m1/s1.
What are the key properties of (6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 448.94 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 29100742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).