N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide

C22H16Cl2F3N5OS — CID 43837319

About N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide

N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 43837319) has the molecular formula C22H16Cl2F3N5OS and a molecular weight of 526.37 g/mol. Its IUPAC name is N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
• PubChem CID: 43837319
• Molecular Formula: C22H16Cl2F3N5OS
• Molecular Weight: 526.37 g/mol
• Exact Mass: 525.04
• IUPAC Name: N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
• SMILES: Cc1nc(NC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2C)sc1Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H16Cl2F3N5OS/c1-11-18(9-13-6-7-16(23)17(24)8-13)34-21(28-11)29-20(33)19-12(2)32(31-30-19)15-5-3-4-14(10-15)22(25,26)27/h3-8,10H,9H2,1-2H3,(H,28,29,33)
• InChIKey: DIJCXFQGANMYKG-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.37
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?

The IUPAC name of N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 43837319) is N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide.

What is the SMILES notation for N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?

The canonical SMILES for N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide is Cc1nc(NC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2C)sc1Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?

The InChIKey is DIJCXFQGANMYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3N5OS/c1-11-18(9-13-6-7-16(23)17(24)8-13)34-21(28-11)29-20(33)19-12(2)32(31-30-19)15-5-3-4-14(10-15)22(25,26)27/h3-8,10H,9H2,1-2H3,(H,28,29,33).

What are the key properties of N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?

N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 526.37 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 43837319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).