(6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H22N4OS — CID 29156723

IUPAC(6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1cccc(CSc2nc3nc4c(cn3n2)C(=O)C[C@H](c2cccc(C)c2)C4)c1
InChIInChI=1S/C24H22N4OS/c1-15-5-3-7-17(9-15)14-30-24-26-23-25-21-11-19(18-8-4-6-16(2)10-18)12-22(29)20(21)13-28(23)27-24/h3-10,13,19H,11-12,14H2,1-2H3/t19-/m1/s1
InChIKeyNHLJAJIKANWTJX-LJQANCHMSA-N
MW414.53 g/mol
LogP4.95
Rot. Bonds4

About (6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 29156723) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is (6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID29156723
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name(6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1cccc(CSc2nc3nc4c(cn3n2)C(=O)C[C@H](c2cccc(C)c2)C4)c1
InChIInChI=1S/C24H22N4OS/c1-15-5-3-7-17(9-15)14-30-24-26-23-25-21-11-19(18-8-4-6-16(2)10-18)12-22(29)20(21)13-28(23)27-24/h3-10,13,19H,11-12,14H2,1-2H3/t19-/m1/s1
InChIKeyNHLJAJIKANWTJX-LJQANCHMSA-N
XLogP4.95
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 29156723) is (6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1cccc(CSc2nc3nc4c(cn3n2)C(=O)C[C@H](c2cccc(C)c2)C4)c1.
What is the InChIKey of (6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is NHLJAJIKANWTJX-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-15-5-3-7-17(9-15)14-30-24-26-23-25-21-11-19(18-8-4-6-16(2)10-18)12-22(29)20(21)13-28(23)27-24/h3-10,13,19H,11-12,14H2,1-2H3/t19-/m1/s1.
What are the key properties of (6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 414.53 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 29156723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).