9-deuterio-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C13H14N4OS — CID 170519674

IUPAC9-deuterio-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILES[2H]c1cccc2c(=O)n(CCC)c3nnc(SC)n3c12
InChIInChI=1S/C13H14N4OS/c1-3-8-16-11(18)9-6-4-5-7-10(9)17-12(16)14-15-13(17)19-2/h4-7H,3,8H2,1-2H3/i7D
InChIKeyQCMQLIPWNDLWDB-WHRKIXHSSA-N
MW275.36 g/mol
LogP2.18
Rot. Bonds3

About 9-deuterio-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

9-deuterio-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 170519674) has the molecular formula C13H14N4OS and a molecular weight of 275.36 g/mol. Its IUPAC name is 9-deuterio-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name9-deuterio-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID170519674
Molecular FormulaC13H14N4OS
Molecular Weight275.36 g/mol
Exact Mass275.10
IUPAC Name9-deuterio-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILES[2H]c1cccc2c(=O)n(CCC)c3nnc(SC)n3c12
InChIInChI=1S/C13H14N4OS/c1-3-8-16-11(18)9-6-4-5-7-10(9)17-12(16)14-15-13(17)19-2/h4-7H,3,8H2,1-2H3/i7D
InChIKeyQCMQLIPWNDLWDB-WHRKIXHSSA-N
XLogP2.18
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methylsulfanyl-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 162661923
1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
3-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 26487114
1-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55514937
N-(2-methylpropyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623485
9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 170519685
1-[1-(2-chlorophenyl)ethylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4822891
1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493558
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17435138
1-[(3,4-dichlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4804881
1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60565045
N-(2,6-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493442

Frequently Asked Questions

What is the IUPAC name of 9-deuterio-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 9-deuterio-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 170519674) is 9-deuterio-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 9-deuterio-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 9-deuterio-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is [2H]c1cccc2c(=O)n(CCC)c3nnc(SC)n3c12.
What is the InChIKey of 9-deuterio-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is QCMQLIPWNDLWDB-WHRKIXHSSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-3-8-16-11(18)9-6-4-5-7-10(9)17-12(16)14-15-13(17)19-2/h4-7H,3,8H2,1-2H3/i7D.
What are the key properties of 9-deuterio-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
9-deuterio-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 275.36 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-deuterio-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 170519674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).