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

C10H17N5OS — CID 114355366

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

1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutan-1-amine (PubChem CID 114355366) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutan-1-amine.

Molecular Properties

• Compound Name: 1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutan-1-amine
• PubChem CID: 114355366
• Molecular Formula: C10H17N5OS
• Molecular Weight: 255.35 g/mol
• Exact Mass: 255.12
• IUPAC Name: 1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutan-1-amine
• SMILES: COCc1nnc2sc(C(N)CC(C)C)nn12
• InChI: InChI=1S/C10H17N5OS/c1-6(2)4-7(11)9-14-15-8(5-16-3)12-13-10(15)17-9/h6-7H,4-5,11H2,1-3H3
• InChIKey: DRGKRBGXKYQINS-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 78.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	255.35
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-3-methylbutan-1-amine?

The IUPAC name of 1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutan-1-amine (CID 114355366) is 1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutan-1-amine.

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

The canonical SMILES for 1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutan-1-amine is COCc1nnc2sc(C(N)CC(C)C)nn12.

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

The InChIKey is DRGKRBGXKYQINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-6(2)4-7(11)9-14-15-8(5-16-3)12-13-10(15)17-9/h6-7H,4-5,11H2,1-3H3.

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

1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutan-1-amine has a molecular weight of 255.35 g/mol, XLogP of 1.38, 5 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]-3-methylbutan-1-amine is sourced from PubChem (CID 114355366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).