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

C25H19N7O2S — CID 42983251

IUPAC4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SCn4nnc5ccccc5c4=O)nnc23)c(C)c1
InChIInChI=1S/C25H19N7O2S/c1-15-11-12-20(16(2)13-15)31-23(34)18-8-4-6-10-21(18)32-24(31)27-28-25(32)35-14-30-22(33)17-7-3-5-9-19(17)26-29-30/h3-13H,14H2,1-2H3
InChIKeyRWTDMXLEPBWPNX-UHFFFAOYSA-N
MW481.54 g/mol
LogP3.50
Rot. Bonds4

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

4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 42983251) has the molecular formula C25H19N7O2S and a molecular weight of 481.54 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID42983251
Molecular FormulaC25H19N7O2S
Molecular Weight481.54 g/mol
Exact Mass481.13
IUPAC Name4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SCn4nnc5ccccc5c4=O)nnc23)c(C)c1
InChIInChI=1S/C25H19N7O2S/c1-15-11-12-20(16(2)13-15)31-23(34)18-8-4-6-10-21(18)32-24(31)27-28-25(32)35-14-30-22(33)17-7-3-5-9-19(17)26-29-30/h3-13H,14H2,1-2H3
InChIKeyRWTDMXLEPBWPNX-UHFFFAOYSA-N
XLogP3.50
TPSA99.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2613181
propan-2-yl 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetate
CID 18288123
1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493558
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
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
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
N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 42984170
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
4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25349578
N-carbamoyl-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16512929
2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile
CID 16624288

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 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) is 4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(-n2c(=O)c3ccccc3n3c(SCn4nnc5ccccc5c4=O)nnc23)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is RWTDMXLEPBWPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O2S/c1-15-11-12-20(16(2)13-15)31-23(34)18-8-4-6-10-21(18)32-24(31)27-28-25(32)35-14-30-22(33)17-7-3-5-9-19(17)26-29-30/h3-13H,14H2,1-2H3.
What are the key properties of 4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 481.54 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 42983251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).