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

C22H16ClN5OS — CID 4673996

About 5-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide

5-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide (PubChem CID 4673996) has the molecular formula C22H16ClN5OS and a molecular weight of 433.92 g/mol. Its IUPAC name is 5-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide
• PubChem CID: 4673996
• Molecular Formula: C22H16ClN5OS
• Molecular Weight: 433.92 g/mol
• Exact Mass: 433.08
• IUPAC Name: 5-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide
• SMILES: Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)c1cccc2c(Cl)cccc12
• InChI: InChI=1S/C22H16ClN5OS/c1-12-11-14(21-27-28-13(2)25-26-22(28)30-21)9-10-19(12)24-20(29)17-7-3-6-16-15(17)5-4-8-18(16)23/h3-11H,1-2H3,(H,24,29)
• InChIKey: GMOUWYCLGXJBSO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.92
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide?

The IUPAC name of 5-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide (CID 4673996) is 5-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide.

What is the SMILES notation for 5-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide?

The canonical SMILES for 5-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide is Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)c1cccc2c(Cl)cccc12.

What is the InChIKey of 5-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide?

The InChIKey is GMOUWYCLGXJBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5OS/c1-12-11-14(21-27-28-13(2)25-26-22(28)30-21)9-10-19(12)24-20(29)17-7-3-6-16-15(17)5-4-8-18(16)23/h3-11H,1-2H3,(H,24,29).

What are the key properties of 5-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide?

5-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide has a molecular weight of 433.92 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 4673996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).