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

C21H22N4OS — CID 46298502

IUPAC1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1cccc(CSc2nnc3n(CC(C)C)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C21H22N4OS/c1-14(2)12-24-19(26)17-9-4-5-10-18(17)25-20(24)22-23-21(25)27-13-16-8-6-7-15(3)11-16/h4-11,14H,12-13H2,1-3H3
InChIKeyDHHUQSQBXVZNHB-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.30
Rot. Bonds5

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

1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 46298502) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID46298502
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1cccc(CSc2nnc3n(CC(C)C)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C21H22N4OS/c1-14(2)12-24-19(26)17-9-4-5-10-18(17)25-20(24)22-23-21(25)27-13-16-8-6-7-15(3)11-16/h4-11,14H,12-13H2,1-3H3
InChIKeyDHHUQSQBXVZNHB-UHFFFAOYSA-N
XLogP4.30
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298498
1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774529
1-benzylsulfanyl-7-fluoro-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773988
1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298530
12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 93071924
1-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773876
1-[(2-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298540
3-[1-[(3-fluorophenyl)methylsulfanyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50837079
1-[(3,4-dichlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4804881
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
1-[(3-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774567
4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16517437

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 46298502) is 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1cccc(CSc2nnc3n(CC(C)C)c(=O)c4ccccc4n23)c1.
What is the InChIKey of 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is DHHUQSQBXVZNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14(2)12-24-19(26)17-9-4-5-10-18(17)25-20(24)22-23-21(25)27-13-16-8-6-7-15(3)11-16/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 378.50 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 46298502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).