6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C18H20N4OS — CID 3783765

IUPAC6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C18H20N4OS/c1-18(2)8-13-15(14(23)9-18)16(22-17(21-13)19-10-20-22)11-4-6-12(24-3)7-5-11/h4-7,10,16H,8-9H2,1-3H3,(H,19,20,21)
InChIKeyCVMJDAFUPQEHOK-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.66
Rot. Bonds2

About 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3783765) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3783765
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C18H20N4OS/c1-18(2)8-13-15(14(23)9-18)16(22-17(21-13)19-10-20-22)11-4-6-12(24-3)7-5-11/h4-7,10,16H,8-9H2,1-3H3,(H,19,20,21)
InChIKeyCVMJDAFUPQEHOK-UHFFFAOYSA-N
XLogP3.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3783765) is 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CSc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1.
What is the InChIKey of 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is CVMJDAFUPQEHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-18(2)8-13-15(14(23)9-18)16(22-17(21-13)19-10-20-22)11-4-6-12(24-3)7-5-11/h4-7,10,16H,8-9H2,1-3H3,(H,19,20,21).
What are the key properties of 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 340.45 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3783765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).