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

C9H15N5OS — CID 114355300

IUPAC2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-2-amine
SMILESCCC(C)(N)c1nn2c(COC)nnc2s1
InChIInChI=1S/C9H15N5OS/c1-4-9(2,10)7-13-14-6(5-15-3)11-12-8(14)16-7/h4-5,10H2,1-3H3
InChIKeyJMNNPVFGCKJIKQ-UHFFFAOYSA-N
MW241.32 g/mol
LogP0.92
Rot. Bonds4

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

2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-2-amine (PubChem CID 114355300) has the molecular formula C9H15N5OS and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-2-amine.

Molecular Properties

Compound Name2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-2-amine
PubChem CID114355300
Molecular FormulaC9H15N5OS
Molecular Weight241.32 g/mol
Exact Mass241.10
IUPAC Name2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-2-amine
SMILESCCC(C)(N)c1nn2c(COC)nnc2s1
InChIInChI=1S/C9H15N5OS/c1-4-9(2,10)7-13-14-6(5-15-3)11-12-8(14)16-7/h4-5,10H2,1-3H3
InChIKeyJMNNPVFGCKJIKQ-UHFFFAOYSA-N
XLogP0.92
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-2-amine?
The IUPAC name of 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-2-amine (CID 114355300) is 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-2-amine.
What is the SMILES notation for 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-2-amine?
The canonical SMILES for 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-2-amine is CCC(C)(N)c1nn2c(COC)nnc2s1.
What is the InChIKey of 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-2-amine?
The InChIKey is JMNNPVFGCKJIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5OS/c1-4-9(2,10)7-13-14-6(5-15-3)11-12-8(14)16-7/h4-5,10H2,1-3H3.
What are the key properties of 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-2-amine?
2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-2-amine has a molecular weight of 241.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-2-amine is sourced from PubChem (CID 114355300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).