4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H18N6O2S — CID 55308398

IUPAC4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SCc4nnc(C)o4)nnc23)c(C)c1
InChIInChI=1S/C21H18N6O2S/c1-12-8-9-16(13(2)10-12)26-19(28)15-6-4-5-7-17(15)27-20(26)24-25-21(27)30-11-18-23-22-14(3)29-18/h4-10H,11H2,1-3H3
InChIKeyJNMLONLPUSENTO-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.63
Rot. Bonds4

About 4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 55308398) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID55308398
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SCc4nnc(C)o4)nnc23)c(C)c1
InChIInChI=1S/C21H18N6O2S/c1-12-8-9-16(13(2)10-12)26-19(28)15-6-4-5-7-17(15)27-20(26)24-25-21(27)30-11-18-23-22-14(3)29-18/h4-10H,11H2,1-3H3
InChIKeyJNMLONLPUSENTO-UHFFFAOYSA-N
XLogP3.63
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308367
1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55544710
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42984519
3-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 18085424
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17435138
4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42983251
propan-2-yl 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetate
CID 18288123
2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile
CID 16624288
4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38080156
butyl 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetate
CID 22829653
2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 41096430
4-(2-methoxy-5-methylphenyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 134042716

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 55308398) is 4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(-n2c(=O)c3ccccc3n3c(SCc4nnc(C)o4)nnc23)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is JNMLONLPUSENTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-12-8-9-16(13(2)10-12)26-19(28)15-6-4-5-7-17(15)27-20(26)24-25-21(27)30-11-18-23-22-14(3)29-18/h4-10H,11H2,1-3H3.
What are the key properties of 4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 418.48 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 55308398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).