tert-butyl N-[[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate

C16H17F2N5O2S — CID 4887837

IUPACtert-butyl N-[[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nnc2n1N=C(c1ccc(F)cc1F)CS2
InChIInChI=1S/C16H17F2N5O2S/c1-16(2,3)25-15(24)19-7-13-20-21-14-23(13)22-12(8-26-14)10-5-4-9(17)6-11(10)18/h4-6H,7-8H2,1-3H3,(H,19,24)
InChIKeyHBTTUWRQMGCKAT-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl N-[[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate

tert-butyl N-[[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate (PubChem CID 4887837) has the molecular formula C16H17F2N5O2S and a molecular weight of 381.41 g/mol. Its IUPAC name is tert-butyl N-[[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
PubChem CID4887837
Molecular FormulaC16H17F2N5O2S
Molecular Weight381.41 g/mol
Exact Mass381.11
IUPAC Nametert-butyl N-[[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nnc2n1N=C(c1ccc(F)cc1F)CS2
InChIInChI=1S/C16H17F2N5O2S/c1-16(2,3)25-15(24)19-7-13-20-21-14-23(13)22-12(8-26-14)10-5-4-9(17)6-11(10)18/h4-6H,7-8H2,1-3H3,(H,19,24)
InChIKeyHBTTUWRQMGCKAT-UHFFFAOYSA-N
XLogP2.94
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate (CID 4887837) is tert-butyl N-[[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nnc2n1N=C(c1ccc(F)cc1F)CS2.
What is the InChIKey of tert-butyl N-[[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate?
The InChIKey is HBTTUWRQMGCKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O2S/c1-16(2,3)25-15(24)19-7-13-20-21-14-23(13)22-12(8-26-14)10-5-4-9(17)6-11(10)18/h4-6H,7-8H2,1-3H3,(H,19,24).
What are the key properties of tert-butyl N-[[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate?
tert-butyl N-[[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate has a molecular weight of 381.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate is sourced from PubChem (CID 4887837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).