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

C16H17Cl2N5O2S — CID 4886835

IUPACtert-butyl N-[[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2
InChIInChI=1S/C16H17Cl2N5O2S/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)
InChIKeyHVLXZDRJFKJDGO-UHFFFAOYSA-N
MW414.32 g/mol
LogP3.97
Rot. Bonds3

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

tert-butyl N-[[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate (PubChem CID 4886835) has the molecular formula C16H17Cl2N5O2S and a molecular weight of 414.32 g/mol. Its IUPAC name is tert-butyl N-[[6-(2,4-dichlorophenyl)-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-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
PubChem CID4886835
Molecular FormulaC16H17Cl2N5O2S
Molecular Weight414.32 g/mol
Exact Mass413.05
IUPAC Nametert-butyl N-[[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2
InChIInChI=1S/C16H17Cl2N5O2S/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)
InChIKeyHVLXZDRJFKJDGO-UHFFFAOYSA-N
XLogP3.97
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
tert-butyl N-[1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate
CID 4885752
tert-butyl N-[1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropyl]carbamate
CID 4889459
tert-butyl N-[[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
CID 4891334
tert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropyl]carbamate
CID 4890450
tert-butyl N-[1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropyl]carbamate
CID 4886045
tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate
CID 178054648
tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate
CID 4891767
tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate
CID 163600109
(1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 25033953
tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate
CID 157342432
tert-butyl N-[2-[2-methoxy-5-[3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]anilino]-2-oxoethyl]carbamate
CID 69063007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(2,4-dichlorophenyl)-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-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate (CID 4886835) is tert-butyl N-[[6-(2,4-dichlorophenyl)-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-dichlorophenyl)-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-dichlorophenyl)-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(Cl)cc1Cl)CS2.
What is the InChIKey of tert-butyl N-[[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate?
The InChIKey is HVLXZDRJFKJDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O2S/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-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate?
tert-butyl N-[[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate has a molecular weight of 414.32 g/mol, XLogP of 3.97, 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-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate is sourced from PubChem (CID 4886835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).