1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine

C12H19N5OS — CID 114355308

IUPAC1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine
SMILESCOCc1nnc2sc(C3(N)CCCCCC3)nn12
InChIInChI=1S/C12H19N5OS/c1-18-8-9-14-15-11-17(9)16-10(19-11)12(13)6-4-2-3-5-7-12/h2-8,13H2,1H3
InChIKeyJQJGGHJPAMESEC-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.84
Rot. Bonds3

About 1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine

1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine (PubChem CID 114355308) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine
PubChem CID114355308
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine
SMILESCOCc1nnc2sc(C3(N)CCCCCC3)nn12
InChIInChI=1S/C12H19N5OS/c1-18-8-9-14-15-11-17(9)16-10(19-11)12(13)6-4-2-3-5-7-12/h2-8,13H2,1H3
InChIKeyJQJGGHJPAMESEC-UHFFFAOYSA-N
XLogP1.84
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine 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 1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine?
The IUPAC name of 1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine (CID 114355308) is 1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine.
What is the SMILES notation for 1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine?
The canonical SMILES for 1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine is COCc1nnc2sc(C3(N)CCCCCC3)nn12.
What is the InChIKey of 1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine?
The InChIKey is JQJGGHJPAMESEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-18-8-9-14-15-11-17(9)16-10(19-11)12(13)6-4-2-3-5-7-12/h2-8,13H2,1H3.
What are the key properties of 1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine?
1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine has a molecular weight of 281.38 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine is sourced from PubChem (CID 114355308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).