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

C12H19N5OS — CID 114355356

IUPACcyclohexyl-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine
SMILESCOCc1nnc2sc(C(N)C3CCCCC3)nn12
InChIInChI=1S/C12H19N5OS/c1-18-7-9-14-15-12-17(9)16-11(19-12)10(13)8-5-3-2-4-6-8/h8,10H,2-7,13H2,1H3
InChIKeyBDYVAHGZMMRZDZ-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.91
Rot. Bonds4

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

cyclohexyl-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine (PubChem CID 114355356) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is cyclohexyl-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine.

Molecular Properties

Compound Namecyclohexyl-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine
PubChem CID114355356
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Namecyclohexyl-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine
SMILESCOCc1nnc2sc(C(N)C3CCCCC3)nn12
InChIInChI=1S/C12H19N5OS/c1-18-7-9-14-15-12-17(9)16-11(19-12)10(13)8-5-3-2-4-6-8/h8,10H,2-7,13H2,1H3
InChIKeyBDYVAHGZMMRZDZ-UHFFFAOYSA-N
XLogP1.91
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine?
The IUPAC name of cyclohexyl-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine (CID 114355356) is cyclohexyl-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine.
What is the SMILES notation for cyclohexyl-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine?
The canonical SMILES for cyclohexyl-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine is COCc1nnc2sc(C(N)C3CCCCC3)nn12.
What is the InChIKey of cyclohexyl-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine?
The InChIKey is BDYVAHGZMMRZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-18-7-9-14-15-12-17(9)16-11(19-12)10(13)8-5-3-2-4-6-8/h8,10H,2-7,13H2,1H3.
What are the key properties of cyclohexyl-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine?
cyclohexyl-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine has a molecular weight of 281.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine is sourced from PubChem (CID 114355356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).