3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C17H12N4O2S3 — CID 7519960

IUPAC3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=C(CSc1nn2c(=O)c(Cc3ccccc3)nnc2s1)c1cccs1
InChIInChI=1S/C17H12N4O2S3/c22-13(14-7-4-8-24-14)10-25-17-20-21-15(23)12(18-19-16(21)26-17)9-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyNHILRLMXCDFUCQ-UHFFFAOYSA-N
MW400.51 g/mol
LogP3.17
Rot. Bonds6

About 3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7519960) has the molecular formula C17H12N4O2S3 and a molecular weight of 400.51 g/mol. Its IUPAC name is 3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7519960
Molecular FormulaC17H12N4O2S3
Molecular Weight400.51 g/mol
Exact Mass400.01
IUPAC Name3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=C(CSc1nn2c(=O)c(Cc3ccccc3)nnc2s1)c1cccs1
InChIInChI=1S/C17H12N4O2S3/c22-13(14-7-4-8-24-14)10-25-17-20-21-15(23)12(18-19-16(21)26-17)9-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyNHILRLMXCDFUCQ-UHFFFAOYSA-N
XLogP3.17
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 46262336
3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7520069
2-[[5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2414449
3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554619
3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid
CID 82554751
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 7994479
2-phenylsulfanyl-1-thiophen-2-ylethanone
CID 11042682
6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135680566
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2573300
2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7608807
2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 12012698

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 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) is 3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is O=C(CSc1nn2c(=O)c(Cc3ccccc3)nnc2s1)c1cccs1.
What is the InChIKey of 3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is NHILRLMXCDFUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S3/c22-13(14-7-4-8-24-14)10-25-17-20-21-15(23)12(18-19-16(21)26-17)9-11-5-2-1-3-6-11/h1-8H,9-10H2.
What are the key properties of 3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 400.51 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7519960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).