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

C24H22N4O2S — CID 17035413

IUPAC6-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccccc1C1CC(=O)c2cn3nc(SCc4cccc(C)c4)nc3nc2C1
InChIInChI=1S/C24H22N4O2S/c1-15-6-5-7-16(10-15)14-31-24-26-23-25-20-11-17(18-8-3-4-9-22(18)30-2)12-21(29)19(20)13-28(23)27-24/h3-10,13,17H,11-12,14H2,1-2H3
InChIKeyKYIULNOQDFJOJQ-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.65
Rot. Bonds5

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

6-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 17035413) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID17035413
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name6-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccccc1C1CC(=O)c2cn3nc(SCc4cccc(C)c4)nc3nc2C1
InChIInChI=1S/C24H22N4O2S/c1-15-6-5-7-16(10-15)14-31-24-26-23-25-20-11-17(18-8-3-4-9-22(18)30-2)12-21(29)19(20)13-28(23)27-24/h3-10,13,17H,11-12,14H2,1-2H3
InChIKeyKYIULNOQDFJOJQ-UHFFFAOYSA-N
XLogP4.65
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 17035413) is 6-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccccc1C1CC(=O)c2cn3nc(SCc4cccc(C)c4)nc3nc2C1.
What is the InChIKey of 6-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is KYIULNOQDFJOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-15-6-5-7-16(10-15)14-31-24-26-23-25-20-11-17(18-8-3-4-9-22(18)30-2)12-21(29)19(20)13-28(23)27-24/h3-10,13,17H,11-12,14H2,1-2H3.
What are the key properties of 6-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 430.53 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 17035413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).