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

C18H16N4OS — CID 60561386

IUPAC4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccccc1SCc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C18H16N4OS/c1-12-7-3-6-10-15(12)24-11-16-19-20-18-21(2)17(23)13-8-4-5-9-14(13)22(16)18/h3-10H,11H2,1-2H3
InChIKeyROEJVCBNAQPGIP-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.18
Rot. Bonds3

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

4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 60561386) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID60561386
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccccc1SCc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C18H16N4OS/c1-12-7-3-6-10-15(12)24-11-16-19-20-18-21(2)17(23)13-8-4-5-9-14(13)22(16)18/h3-10H,11H2,1-2H3
InChIKeyROEJVCBNAQPGIP-UHFFFAOYSA-N
XLogP3.18
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51190555
1-(aminomethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94830242
1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18139104
4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18158553
2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide
CID 51226896
4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55727781
1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27058779
1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18131514
4-methyl-1-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27060568
4-methyl-1-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27060148
1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18144894
1-[[benzyl(ethyl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18087361

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 60561386) is 4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccccc1SCc1nnc2n(C)c(=O)c3ccccc3n12.
What is the InChIKey of 4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is ROEJVCBNAQPGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-12-7-3-6-10-15(12)24-11-16-19-20-18-21(2)17(23)13-8-4-5-9-14(13)22(16)18/h3-10H,11H2,1-2H3.
What are the key properties of 4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 336.42 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 60561386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).