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

C13H16N6S — CID 114353106

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

3-methyl-1-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine (PubChem CID 114353106) has the molecular formula C13H16N6S and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-methyl-1-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine.

Molecular Properties

• Compound Name: 3-methyl-1-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine
• PubChem CID: 114353106
• Molecular Formula: C13H16N6S
• Molecular Weight: 288.38 g/mol
• Exact Mass: 288.12
• IUPAC Name: 3-methyl-1-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine
• SMILES: CC(C)C(N)Cc1nn2c(-c3cccnc3)nnc2s1
• InChI: InChI=1S/C13H16N6S/c1-8(2)10(14)6-11-18-19-12(16-17-13(19)20-11)9-4-3-5-15-7-9/h3-5,7-8,10H,6,14H2,1-2H3
• InChIKey: ZREOUTYGEWUAQN-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 81.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.38
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-methyl-1-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine (CID 114353106) is 3-methyl-1-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine.

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

The canonical SMILES for 3-methyl-1-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine is CC(C)C(N)Cc1nn2c(-c3cccnc3)nnc2s1.

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

The InChIKey is ZREOUTYGEWUAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6S/c1-8(2)10(14)6-11-18-19-12(16-17-13(19)20-11)9-4-3-5-15-7-9/h3-5,7-8,10H,6,14H2,1-2H3.

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

3-methyl-1-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine has a molecular weight of 288.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine is sourced from PubChem (CID 114353106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).