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

C23H19ClN4O2S — CID 29157148

IUPAC(6R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccccc1[C@H]1CC(=O)c2cn3nc(SCc4ccc(Cl)cc4)nc3nc2C1
InChIInChI=1S/C23H19ClN4O2S/c1-30-21-5-3-2-4-17(21)15-10-19-18(20(29)11-15)12-28-22(25-19)26-23(27-28)31-13-14-6-8-16(24)9-7-14/h2-9,12,15H,10-11,13H2,1H3/t15-/m1/s1
InChIKeyYFPGRJANTMLPLZ-OAHLLOKOSA-N
MW450.95 g/mol
LogP4.99
Rot. Bonds5

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

(6R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 29157148) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is (6R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID29157148
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC Name(6R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccccc1[C@H]1CC(=O)c2cn3nc(SCc4ccc(Cl)cc4)nc3nc2C1
InChIInChI=1S/C23H19ClN4O2S/c1-30-21-5-3-2-4-17(21)15-10-19-18(20(29)11-15)12-28-22(25-19)26-23(27-28)31-13-14-6-8-16(24)9-7-14/h2-9,12,15H,10-11,13H2,1H3/t15-/m1/s1
InChIKeyYFPGRJANTMLPLZ-OAHLLOKOSA-N
XLogP4.99
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-2-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29157079
6-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035413
6-(2-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035424
(6R)-2-benzylsulfanyl-6-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100722
2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4891559
(6R)-6-(3-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156996
6-(3-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035373
(6R)-2-[(4-methylphenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108995
(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)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29109001
(6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156845

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 29157148) is (6R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccccc1[C@H]1CC(=O)c2cn3nc(SCc4ccc(Cl)cc4)nc3nc2C1.
What is the InChIKey of (6R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is YFPGRJANTMLPLZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-30-21-5-3-2-4-17(21)15-10-19-18(20(29)11-15)12-28-22(25-19)26-23(27-28)31-13-14-6-8-16(24)9-7-14/h2-9,12,15H,10-11,13H2,1H3/t15-/m1/s1.
What are the key properties of (6R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 450.95 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 29157148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).