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

C17H16F2N4O3S2 — CID 3323556

IUPAC3-tert-butyl-7-[2-[2-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(SCC(=O)c3ccccc3OC(F)F)nn2c1=O
InChIInChI=1S/C17H16F2N4O3S2/c1-17(2,3)12-13(25)23-15(21-20-12)28-16(22-23)27-8-10(24)9-6-4-5-7-11(9)26-14(18)19/h4-7,14H,8H2,1-3H3
InChIKeyCGYHMABPARAECB-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.42
Rot. Bonds6

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

3-tert-butyl-7-[2-[2-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 3323556) has the molecular formula C17H16F2N4O3S2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-tert-butyl-7-[2-[2-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-tert-butyl-7-[2-[2-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID3323556
Molecular FormulaC17H16F2N4O3S2
Molecular Weight426.47 g/mol
Exact Mass426.06
IUPAC Name3-tert-butyl-7-[2-[2-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(SCC(=O)c3ccccc3OC(F)F)nn2c1=O
InChIInChI=1S/C17H16F2N4O3S2/c1-17(2,3)12-13(25)23-15(21-20-12)28-16(22-23)27-8-10(24)9-6-4-5-7-11(9)26-14(18)19/h4-7,14H,8H2,1-3H3
InChIKeyCGYHMABPARAECB-UHFFFAOYSA-N
XLogP3.42
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-tert-butyl-7-[2-[2-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one with MolForge

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Related Compounds

3-tert-butyl-7-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 659938
3-(Tert-butyl)-7-({2-[4-(difluoromethoxy)phenyl]-2-oxoethyl}sulfanyl)-4H-[1,3,4]thiadiazolo[2,3-C][1,2,4]triazin-4-one
CID 1517138
7-[2-[4-(Difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7519905
3-tert-butyl-7-{[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl}-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 44116935
3-Tert-butyl-7-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 4827033
7-(3,3-Dimethyl-2-oxobutyl)sulfanyl-3-(4-methoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7519951
7-(3,3-Dimethyl-2-oxobutyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7519970
3-Tert-butyl-7-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 45135453

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[2-[2-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 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) is 3-tert-butyl-7-[2-[2-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-tert-butyl-7-[2-[2-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-tert-butyl-7-[2-[2-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(C)(C)c1nnc2sc(SCC(=O)c3ccccc3OC(F)F)nn2c1=O.
What is the InChIKey of 3-tert-butyl-7-[2-[2-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is CGYHMABPARAECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3S2/c1-17(2,3)12-13(25)23-15(21-20-12)28-16(22-23)27-8-10(24)9-6-4-5-7-11(9)26-14(18)19/h4-7,14H,8H2,1-3H3.
What are the key properties of 3-tert-butyl-7-[2-[2-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-tert-butyl-7-[2-[2-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 426.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-[2-[2-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 3323556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).