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

C20H18ClN5OS — CID 17219607

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

3-chloro-4-methyl-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (PubChem CID 17219607) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-methyl-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
• PubChem CID: 17219607
• Molecular Formula: C20H18ClN5OS
• Molecular Weight: 411.92 g/mol
• Exact Mass: 411.09
• IUPAC Name: 3-chloro-4-methyl-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(C)c(Cl)c4)cc3)nn12
• InChI: InChI=1S/C20H18ClN5OS/c1-3-4-17-23-24-20-26(17)25-19(28-20)13-7-9-15(10-8-13)22-18(27)14-6-5-12(2)16(21)11-14/h5-11H,3-4H2,1-2H3,(H,22,27)
• InChIKey: YVBHNRHKMTULJT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.92
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-chloro-4-methyl-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (CID 17219607) is 3-chloro-4-methyl-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 3-chloro-4-methyl-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?

The canonical SMILES for 3-chloro-4-methyl-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(C)c(Cl)c4)cc3)nn12.

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

The InChIKey is YVBHNRHKMTULJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5OS/c1-3-4-17-23-24-20-26(17)25-19(28-20)13-7-9-15(10-8-13)22-18(27)14-6-5-12(2)16(21)11-14/h5-11H,3-4H2,1-2H3,(H,22,27).

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

3-chloro-4-methyl-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide has a molecular weight of 411.92 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-methyl-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is sourced from PubChem (CID 17219607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).