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

C17H21N5O3S — CID 4891334

IUPACtert-butyl N-[[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
SMILESCOc1ccc(C2=Nn3c(CNC(=O)OC(C)(C)C)nnc3SC2)cc1
InChIInChI=1S/C17H21N5O3S/c1-17(2,3)25-16(23)18-9-14-19-20-15-22(14)21-13(10-26-15)11-5-7-12(24-4)8-6-11/h5-8H,9-10H2,1-4H3,(H,18,23)
InChIKeyRVHBJOXBFRGEDT-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.67
Rot. Bonds4

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

tert-butyl N-[[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate (PubChem CID 4891334) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is tert-butyl N-[[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
PubChem CID4891334
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Nametert-butyl N-[[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
SMILESCOc1ccc(C2=Nn3c(CNC(=O)OC(C)(C)C)nnc3SC2)cc1
InChIInChI=1S/C17H21N5O3S/c1-17(2,3)25-16(23)18-9-14-19-20-15-22(14)21-13(10-26-15)11-5-7-12(24-4)8-6-11/h5-8H,9-10H2,1-4H3,(H,18,23)
InChIKeyRVHBJOXBFRGEDT-UHFFFAOYSA-N
XLogP2.67
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
CID 4886835
[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methanamine
CID 4971408
6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45129297
3-[(4-methoxyphenyl)methyl]-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136660
3-[2-(4-methoxyphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 44513964
3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate
CID 4892434
3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3801841
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-[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
3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 90486826

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate (CID 4891334) is tert-butyl N-[[6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate is COc1ccc(C2=Nn3c(CNC(=O)OC(C)(C)C)nnc3SC2)cc1.
What is the InChIKey of tert-butyl N-[[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate?
The InChIKey is RVHBJOXBFRGEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-17(2,3)25-16(23)18-9-14-19-20-15-22(14)21-13(10-26-15)11-5-7-12(24-4)8-6-11/h5-8H,9-10H2,1-4H3,(H,18,23).
What are the key properties of tert-butyl N-[[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate?
tert-butyl N-[[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate has a molecular weight of 375.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate is sourced from PubChem (CID 4891334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).