4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C19H18N4OS — CID 55727781

IUPAC4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(SCc2nnc3n(C)c(=O)c4cc(C)ccc4n23)cc1
InChIInChI=1S/C19H18N4OS/c1-12-4-7-14(8-5-12)25-11-17-20-21-19-22(3)18(24)15-10-13(2)6-9-16(15)23(17)19/h4-10H,11H2,1-3H3
InChIKeySVRRDFGKLIBNTG-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.49
Rot. Bonds3

About 4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 55727781) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID55727781
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(SCc2nnc3n(C)c(=O)c4cc(C)ccc4n23)cc1
InChIInChI=1S/C19H18N4OS/c1-12-4-7-14(8-5-12)25-11-17-20-21-19-22(3)18(24)15-10-13(2)6-9-16(15)23(17)19/h4-10H,11H2,1-3H3
InChIKeySVRRDFGKLIBNTG-UHFFFAOYSA-N
XLogP3.49
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 86997483
1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55727848
1-[(4-ethylpiperazin-1-yl)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 87012369
ethyl N-[5-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 55753290
4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60561386
1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18139104
1-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 86952062
1-[(3,4-difluoro-N-methylanilino)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 86831675
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate
CID 55731725
4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60509332
1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60506304
1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46484663

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 55727781) is 4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(SCc2nnc3n(C)c(=O)c4cc(C)ccc4n23)cc1.
What is the InChIKey of 4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is SVRRDFGKLIBNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-12-4-7-14(8-5-12)25-11-17-20-21-19-22(3)18(24)15-10-13(2)6-9-16(15)23(17)19/h4-10H,11H2,1-3H3.
What are the key properties of 4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 350.45 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 55727781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).