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

C17H21N5OS — CID 110385998

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

N-[(3-methylphenyl)methyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide (PubChem CID 110385998) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide.

Molecular Properties

• Compound Name: N-[(3-methylphenyl)methyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
• PubChem CID: 110385998
• Molecular Formula: C17H21N5OS
• Molecular Weight: 343.46 g/mol
• Exact Mass: 343.15
• IUPAC Name: N-[(3-methylphenyl)methyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
• SMILES: Cc1cccc(CNC(=O)CCc2nn3c(C(C)C)nnc3s2)c1
• InChI: InChI=1S/C17H21N5OS/c1-11(2)16-19-20-17-22(16)21-15(24-17)8-7-14(23)18-10-13-6-4-5-12(3)9-13/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,23)
• InChIKey: NSINFWCRKTZNRY-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.46
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3-methylphenyl)methyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide (CID 110385998) is N-[(3-methylphenyl)methyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide.

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

The canonical SMILES for N-[(3-methylphenyl)methyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide is Cc1cccc(CNC(=O)CCc2nn3c(C(C)C)nnc3s2)c1.

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

The InChIKey is NSINFWCRKTZNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-11(2)16-19-20-17-22(16)21-15(24-17)8-7-14(23)18-10-13-6-4-5-12(3)9-13/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,23).

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

N-[(3-methylphenyl)methyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide has a molecular weight of 343.46 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methylphenyl)methyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide is sourced from PubChem (CID 110385998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).