7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C14H14N4O2S2 — CID 82554696

IUPAC7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCCCOc1ccc(-c2nnc3sc(SC)nn3c2=O)cc1
InChIInChI=1S/C14H14N4O2S2/c1-3-8-20-10-6-4-9(5-7-10)11-12(19)18-13(16-15-11)22-14(17-18)21-2/h4-7H,3,8H2,1-2H3
InChIKeyNFBIZOYIFUEBMM-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.72
Rot. Bonds5

About 7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554696) has the molecular formula C14H14N4O2S2 and a molecular weight of 334.43 g/mol. Its IUPAC name is 7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554696
Molecular FormulaC14H14N4O2S2
Molecular Weight334.43 g/mol
Exact Mass334.06
IUPAC Name7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCCCOc1ccc(-c2nnc3sc(SC)nn3c2=O)cc1
InChIInChI=1S/C14H14N4O2S2/c1-3-8-20-10-6-4-9(5-7-10)11-12(19)18-13(16-15-11)22-14(17-18)21-2/h4-7H,3,8H2,1-2H3
InChIKeyNFBIZOYIFUEBMM-UHFFFAOYSA-N
XLogP2.72
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one with MolForge

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Related Compounds

7-[(4-methylphenoxy)methyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 11840669
7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554854
7-(3-aminopropyl)-3-(4-methoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554843
3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16766996
2-methyl-6-(4-propoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197835
2-(4-fluorophenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3538407
6-(4-propoxyphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219118
2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5048515
7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 11840667
(5Z)-2-(4-propoxyphenyl)-5-[(2-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6074997
5-[(3-bromophenyl)methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2912289
(5Z)-5-(cyclohex-3-en-1-ylmethylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6125577

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554696) is 7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CCCOc1ccc(-c2nnc3sc(SC)nn3c2=O)cc1.
What is the InChIKey of 7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is NFBIZOYIFUEBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S2/c1-3-8-20-10-6-4-9(5-7-10)11-12(19)18-13(16-15-11)22-14(17-18)21-2/h4-7H,3,8H2,1-2H3.
What are the key properties of 7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 334.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).