3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C14H11ClN4O2S2 — CID 7520069

IUPAC3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(=O)CSc1nn2c(=O)c(Cc3ccc(Cl)cc3)nnc2s1
InChIInChI=1S/C14H11ClN4O2S2/c1-8(20)7-22-14-18-19-12(21)11(16-17-13(19)23-14)6-9-2-4-10(15)5-3-9/h2-5H,6-7H2,1H3
InChIKeyODCZOJOLJMDHIQ-UHFFFAOYSA-N
MW366.86 g/mol
LogP2.47
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7520069) has the molecular formula C14H11ClN4O2S2 and a molecular weight of 366.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7520069
Molecular FormulaC14H11ClN4O2S2
Molecular Weight366.86 g/mol
Exact Mass366.00
IUPAC Name3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(=O)CSc1nn2c(=O)c(Cc3ccc(Cl)cc3)nnc2s1
InChIInChI=1S/C14H11ClN4O2S2/c1-8(20)7-22-14-18-19-12(21)11(16-17-13(19)23-14)6-9-2-4-10(15)5-3-9/h2-5H,6-7H2,1H3
InChIKeyODCZOJOLJMDHIQ-UHFFFAOYSA-N
XLogP2.47
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.86
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7519960
3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 46262336
3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554619
2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 45135768
7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7519895
7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554831
3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554635
3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid
CID 82554751
3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 45129586
3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 11102491
7-amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554674
4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7590557

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 7520069) is 3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(=O)CSc1nn2c(=O)c(Cc3ccc(Cl)cc3)nnc2s1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is ODCZOJOLJMDHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2S2/c1-8(20)7-22-14-18-19-12(21)11(16-17-13(19)23-14)6-9-2-4-10(15)5-3-9/h2-5H,6-7H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 366.86 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7520069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).