N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline

C13H15N5S — CID 114354692

About N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline

N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline (PubChem CID 114354692) has the molecular formula C13H15N5S and a molecular weight of 273.36 g/mol. Its IUPAC name is N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline.

Molecular Properties

• Compound Name: N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
• PubChem CID: 114354692
• Molecular Formula: C13H15N5S
• Molecular Weight: 273.36 g/mol
• Exact Mass: 273.10
• IUPAC Name: N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
• SMILES: CC(C)c1nnc2sc(CNc3ccccc3)nn12
• InChI: InChI=1S/C13H15N5S/c1-9(2)12-15-16-13-18(12)17-11(19-13)8-14-10-6-4-3-5-7-10/h3-7,9,14H,8H2,1-2H3
• InChIKey: HOSFKAIJNDLTLN-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 55.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.36
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline (CID 114354692) is N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline.

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

The canonical SMILES for N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline is CC(C)c1nnc2sc(CNc3ccccc3)nn12.

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

The InChIKey is HOSFKAIJNDLTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-9(2)12-15-16-13-18(12)17-11(19-13)8-14-10-6-4-3-5-7-10/h3-7,9,14H,8H2,1-2H3.

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

N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline has a molecular weight of 273.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline is sourced from PubChem (CID 114354692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).