3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide

C17H17ClFN5O2S — CID 56562170

About 3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 56562170) has the molecular formula C17H17ClFN5O2S and a molecular weight of 409.87 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 56562170
• Molecular Formula: C17H17ClFN5O2S
• Molecular Weight: 409.87 g/mol
• Exact Mass: 409.08
• IUPAC Name: 3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: CCn1c(CCNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)n[nH]c1=S
• InChI: InChI=1S/C17H17ClFN5O2S/c1-3-24-12(21-22-17(24)27)7-8-20-16(25)13-9(2)26-23-15(13)14-10(18)5-4-6-11(14)19/h4-6H,3,7-8H2,1-2H3,(H,20,25)(H,22,27)
• InChIKey: BXFIZNCAEDLQRI-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 88.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.87
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 56562170) is 3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide is CCn1c(CCNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)n[nH]c1=S.

What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is BXFIZNCAEDLQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O2S/c1-3-24-12(21-22-17(24)27)7-8-20-16(25)13-9(2)26-23-15(13)14-10(18)5-4-6-11(14)19/h4-6H,3,7-8H2,1-2H3,(H,20,25)(H,22,27).

What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?

3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 409.87 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 56562170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).