ethyl 2-[[5-[2-(3,4-dichlorophenyl)ethyl]-2H-triazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C18H14Cl2F3N5O3S — CID 121267662

About ethyl 2-[[5-[2-(3,4-dichlorophenyl)ethyl]-2H-triazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[[5-[2-(3,4-dichlorophenyl)ethyl]-2H-triazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 121267662) has the molecular formula C18H14Cl2F3N5O3S and a molecular weight of 508.31 g/mol. Its IUPAC name is ethyl 2-[[5-[2-(3,4-dichlorophenyl)ethyl]-2H-triazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[2-(3,4-dichlorophenyl)ethyl]-2H-triazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• PubChem CID: 121267662
• Molecular Formula: C18H14Cl2F3N5O3S
• Molecular Weight: 508.31 g/mol
• Exact Mass: 507.01
• IUPAC Name: ethyl 2-[[5-[2-(3,4-dichlorophenyl)ethyl]-2H-triazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)c2n[nH]nc2CCc2ccc(Cl)c(Cl)c2)nc1C(F)(F)F
• InChI: InChI=1S/C18H14Cl2F3N5O3S/c1-2-31-16(30)13-14(18(21,22)23)24-17(32-13)25-15(29)12-11(26-28-27-12)6-4-8-3-5-9(19)10(20)7-8/h3,5,7H,2,4,6H2,1H3,(H,24,25,29)(H,26,27,28)
• InChIKey: TYLRCPFWKYZYPY-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.31
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[2-(3,4-dichlorophenyl)ethyl]-2H-triazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[5-[2-(3,4-dichlorophenyl)ethyl]-2H-triazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 121267662) is ethyl 2-[[5-[2-(3,4-dichlorophenyl)ethyl]-2H-triazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[5-[2-(3,4-dichlorophenyl)ethyl]-2H-triazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[5-[2-(3,4-dichlorophenyl)ethyl]-2H-triazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2n[nH]nc2CCc2ccc(Cl)c(Cl)c2)nc1C(F)(F)F.

What is the InChIKey of ethyl 2-[[5-[2-(3,4-dichlorophenyl)ethyl]-2H-triazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?

The InChIKey is TYLRCPFWKYZYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N5O3S/c1-2-31-16(30)13-14(18(21,22)23)24-17(32-13)25-15(29)12-11(26-28-27-12)6-4-8-3-5-9(19)10(20)7-8/h3,5,7H,2,4,6H2,1H3,(H,24,25,29)(H,26,27,28).

What are the key properties of ethyl 2-[[5-[2-(3,4-dichlorophenyl)ethyl]-2H-triazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?

ethyl 2-[[5-[2-(3,4-dichlorophenyl)ethyl]-2H-triazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 508.31 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[2-(3,4-dichlorophenyl)ethyl]-2H-triazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 121267662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).