4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide

C21H15Cl3N4O2S — CID 19503171

About 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide

4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide (PubChem CID 19503171) has the molecular formula C21H15Cl3N4O2S and a molecular weight of 493.80 g/mol. Its IUPAC name is 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
• PubChem CID: 19503171
• Molecular Formula: C21H15Cl3N4O2S
• Molecular Weight: 493.80 g/mol
• Exact Mass: 492.00
• IUPAC Name: 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
• SMILES: O=C(Nc1ncn(Cc2c(Cl)cccc2Cl)n1)c1cc(COc2ccccc2Cl)cs1
• InChI: InChI=1S/C21H15Cl3N4O2S/c22-15-5-3-6-16(23)14(15)9-28-12-25-21(27-28)26-20(29)19-8-13(11-31-19)10-30-18-7-2-1-4-17(18)24/h1-8,11-12H,9-10H2,(H,26,27,29)
• InChIKey: WISAVZJYFOAWNI-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.80
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?

The IUPAC name of 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide (CID 19503171) is 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?

The canonical SMILES for 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide is O=C(Nc1ncn(Cc2c(Cl)cccc2Cl)n1)c1cc(COc2ccccc2Cl)cs1.

What is the InChIKey of 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?

The InChIKey is WISAVZJYFOAWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N4O2S/c22-15-5-3-6-16(23)14(15)9-28-12-25-21(27-28)26-20(29)19-8-13(11-31-19)10-30-18-7-2-1-4-17(18)24/h1-8,11-12H,9-10H2,(H,26,27,29).

What are the key properties of 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?

4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide has a molecular weight of 493.80 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19503171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).