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

C10H17N5OS — CID 114355161

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

N-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-2-amine (PubChem CID 114355161) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is N-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-2-amine.

Molecular Properties

• Compound Name: N-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-2-amine
• PubChem CID: 114355161
• Molecular Formula: C10H17N5OS
• Molecular Weight: 255.35 g/mol
• Exact Mass: 255.12
• IUPAC Name: N-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-2-amine
• SMILES: CCC(C)NCc1nn2c(COC)nnc2s1
• InChI: InChI=1S/C10H17N5OS/c1-4-7(2)11-5-9-14-15-8(6-16-3)12-13-10(15)17-9/h7,11H,4-6H2,1-3H3
• InChIKey: RKPAUGJXQHEERQ-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 64.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	255.35
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-2-amine?

The IUPAC name of N-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-2-amine (CID 114355161) is N-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-2-amine.

What is the SMILES notation for N-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-2-amine?

The canonical SMILES for N-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-2-amine is CCC(C)NCc1nn2c(COC)nnc2s1.

What is the InChIKey of N-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-2-amine?

The InChIKey is RKPAUGJXQHEERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-4-7(2)11-5-9-14-15-8(6-16-3)12-13-10(15)17-9/h7,11H,4-6H2,1-3H3.

What are the key properties of N-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-2-amine?

N-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-2-amine has a molecular weight of 255.35 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-2-amine is sourced from PubChem (CID 114355161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).