3-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide

C22H17N5O2S — CID 4996596

About 3-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide

3-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide (PubChem CID 4996596) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 3-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide
• PubChem CID: 4996596
• Molecular Formula: C22H17N5O2S
• Molecular Weight: 415.48 g/mol
• Exact Mass: 415.11
• IUPAC Name: 3-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide
• SMILES: COc1cc2ccccc2cc1C(=O)Nc1ccc(-c2nn3c(C)nnc3s2)cc1
• InChI: InChI=1S/C22H17N5O2S/c1-13-24-25-22-27(13)26-21(30-22)14-7-9-17(10-8-14)23-20(28)18-11-15-5-3-4-6-16(15)12-19(18)29-2/h3-12H,1-2H3,(H,23,28)
• InChIKey: GKDXHEKMMHOTAX-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.48
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide (CID 4996596) is 3-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide.

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

The canonical SMILES for 3-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)Nc1ccc(-c2nn3c(C)nnc3s2)cc1.

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

The InChIKey is GKDXHEKMMHOTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-13-24-25-22-27(13)26-21(30-22)14-7-9-17(10-8-14)23-20(28)18-11-15-5-3-4-6-16(15)12-19(18)29-2/h3-12H,1-2H3,(H,23,28).

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

3-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide has a molecular weight of 415.48 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 4996596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).