4-propan-2-yloxy-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide

C22H23N5O2S — CID 17219645

About 4-propan-2-yloxy-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide

4-propan-2-yloxy-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (PubChem CID 17219645) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 4-propan-2-yloxy-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-propan-2-yloxy-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
• PubChem CID: 17219645
• Molecular Formula: C22H23N5O2S
• Molecular Weight: 421.53 g/mol
• Exact Mass: 421.16
• IUPAC Name: 4-propan-2-yloxy-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
• SMILES: CCCc1nnc2sc(-c3ccc(NC(=O)c4ccc(OC(C)C)cc4)cc3)nn12
• InChI: InChI=1S/C22H23N5O2S/c1-4-5-19-24-25-22-27(19)26-21(30-22)16-6-10-17(11-7-16)23-20(28)15-8-12-18(13-9-15)29-14(2)3/h6-14H,4-5H2,1-3H3,(H,23,28)
• InChIKey: YCKXEVVEXFTFGV-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.53
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-propan-2-yloxy-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (CID 17219645) is 4-propan-2-yloxy-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.

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

The canonical SMILES for 4-propan-2-yloxy-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is CCCc1nnc2sc(-c3ccc(NC(=O)c4ccc(OC(C)C)cc4)cc3)nn12.

What is the InChIKey of 4-propan-2-yloxy-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?

The InChIKey is YCKXEVVEXFTFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-4-5-19-24-25-22-27(19)26-21(30-22)16-6-10-17(11-7-16)23-20(28)15-8-12-18(13-9-15)29-14(2)3/h6-14H,4-5H2,1-3H3,(H,23,28).

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

4-propan-2-yloxy-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide has a molecular weight of 421.53 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-propan-2-yloxy-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is sourced from PubChem (CID 17219645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).