methyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate

C7H9N5O2S — CID 110401102

IUPACmethyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate
SMILESCOC(=O)NCc1nn2c(C)nnc2s1
InChIInChI=1S/C7H9N5O2S/c1-4-9-10-6-12(4)11-5(15-6)3-8-7(13)14-2/h3H2,1-2H3,(H,8,13)
InChIKeyQHKCPGOIWQQJQH-UHFFFAOYSA-N
MW227.25 g/mol
LogP0.35
Rot. Bonds2

About methyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate

methyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate (PubChem CID 110401102) has the molecular formula C7H9N5O2S and a molecular weight of 227.25 g/mol. Its IUPAC name is methyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate
PubChem CID110401102
Molecular FormulaC7H9N5O2S
Molecular Weight227.25 g/mol
Exact Mass227.05
IUPAC Namemethyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate
SMILESCOC(=O)NCc1nn2c(C)nnc2s1
InChIInChI=1S/C7H9N5O2S/c1-4-9-10-6-12(4)11-5(15-6)3-8-7(13)14-2/h3H2,1-2H3,(H,8,13)
InChIKeyQHKCPGOIWQQJQH-UHFFFAOYSA-N
XLogP0.35
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate?
The IUPAC name of methyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate (CID 110401102) is methyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate.
What is the SMILES notation for methyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate?
The canonical SMILES for methyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate is COC(=O)NCc1nn2c(C)nnc2s1.
What is the InChIKey of methyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate?
The InChIKey is QHKCPGOIWQQJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O2S/c1-4-9-10-6-12(4)11-5(15-6)3-8-7(13)14-2/h3H2,1-2H3,(H,8,13).
What are the key properties of methyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate?
methyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate has a molecular weight of 227.25 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate is sourced from PubChem (CID 110401102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).