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

C14H23N5OS — CID 110386041

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

N-(3-methylbutyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide (PubChem CID 110386041) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is N-(3-methylbutyl)-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-methylbutyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
• PubChem CID: 110386041
• Molecular Formula: C14H23N5OS
• Molecular Weight: 309.44 g/mol
• Exact Mass: 309.16
• IUPAC Name: N-(3-methylbutyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
• SMILES: CC(C)CCNC(=O)CCc1nn2c(C(C)C)nnc2s1
• InChI: InChI=1S/C14H23N5OS/c1-9(2)7-8-15-11(20)5-6-12-18-19-13(10(3)4)16-17-14(19)21-12/h9-10H,5-8H2,1-4H3,(H,15,20)
• InChIKey: HJUWPDWTDFDFGN-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.44
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-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-methylbutyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide (CID 110386041) is N-(3-methylbutyl)-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-methylbutyl)-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-methylbutyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide is CC(C)CCNC(=O)CCc1nn2c(C(C)C)nnc2s1.

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

The InChIKey is HJUWPDWTDFDFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-9(2)7-8-15-11(20)5-6-12-18-19-13(10(3)4)16-17-14(19)21-12/h9-10H,5-8H2,1-4H3,(H,15,20).

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

N-(3-methylbutyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide has a molecular weight of 309.44 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbutyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide is sourced from PubChem (CID 110386041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).