7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C16H15BrN4O2S2 — CID 978872

IUPAC7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(SCC(=O)c3ccc(Br)cc3)nn2c1=O
InChIInChI=1S/C16H15BrN4O2S2/c1-16(2,3)12-13(23)21-14(19-18-12)25-15(20-21)24-8-11(22)9-4-6-10(17)7-5-9/h4-7H,8H2,1-3H3
InChIKeyVSMSIBVQVZFCKQ-UHFFFAOYSA-N
MW439.36 g/mol
LogP3.58
Rot. Bonds4

About 7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 978872) has the molecular formula C16H15BrN4O2S2 and a molecular weight of 439.36 g/mol. Its IUPAC name is 7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID978872
Molecular FormulaC16H15BrN4O2S2
Molecular Weight439.36 g/mol
Exact Mass437.98
IUPAC Name7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(SCC(=O)c3ccc(Br)cc3)nn2c1=O
InChIInChI=1S/C16H15BrN4O2S2/c1-16(2,3)12-13(23)21-14(19-18-12)25-15(20-21)24-8-11(22)9-4-6-10(17)7-5-9/h4-7H,8H2,1-3H3
InChIKeyVSMSIBVQVZFCKQ-UHFFFAOYSA-N
XLogP3.58
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2127340
7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7519895
3-tert-butyl-7-[2-[2-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 3323556
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 45355722
7-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7520006
1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone
CID 4187899
2-[[5-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30399584
2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone
CID 60624851
1-(4-tert-butylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 972503
7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 51511183
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone
CID 7760132
7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7303176

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 978872) is 7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(C)(C)c1nnc2sc(SCC(=O)c3ccc(Br)cc3)nn2c1=O.
What is the InChIKey of 7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is VSMSIBVQVZFCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2S2/c1-16(2,3)12-13(23)21-14(19-18-12)25-15(20-21)24-8-11(22)9-4-6-10(17)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of 7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 439.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 978872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).