butyl-[2-[[2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid

C25H29ClF3N5O5S — CID 123784020

About butyl-[2-[[2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid

butyl-[2-[[2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid (PubChem CID 123784020) has the molecular formula C25H29ClF3N5O5S and a molecular weight of 604.05 g/mol. Its IUPAC name is butyl-[2-[[2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: butyl-[2-[[2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
• PubChem CID: 123784020
• Molecular Formula: C25H29ClF3N5O5S
• Molecular Weight: 604.05 g/mol
• Exact Mass: 603.15
• IUPAC Name: butyl-[2-[[2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
• SMILES: CCCCN(C(=O)O)C(CNC(=O)Cn1nc(-c2ccc(Cl)s2)n(CCOC)c1=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H29ClF3N5O5S/c1-3-4-11-32(24(37)38)18(16-7-5-6-8-17(16)25(27,28)29)14-30-21(35)15-34-23(36)33(12-13-39-2)22(31-34)19-9-10-20(26)40-19/h5-10,18H,3-4,11-15H2,1-2H3,(H,30,35)(H,37,38)
• InChIKey: XGSQEWOMLZDADU-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 118.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.05
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of butyl-[2-[[2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?

The IUPAC name of butyl-[2-[[2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid (CID 123784020) is butyl-[2-[[2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid.

What is the SMILES notation for butyl-[2-[[2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?

The canonical SMILES for butyl-[2-[[2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid is CCCCN(C(=O)O)C(CNC(=O)Cn1nc(-c2ccc(Cl)s2)n(CCOC)c1=O)c1ccccc1C(F)(F)F.

What is the InChIKey of butyl-[2-[[2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?

The InChIKey is XGSQEWOMLZDADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N5O5S/c1-3-4-11-32(24(37)38)18(16-7-5-6-8-17(16)25(27,28)29)14-30-21(35)15-34-23(36)33(12-13-39-2)22(31-34)19-9-10-20(26)40-19/h5-10,18H,3-4,11-15H2,1-2H3,(H,30,35)(H,37,38).

What are the key properties of butyl-[2-[[2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?

butyl-[2-[[2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid has a molecular weight of 604.05 g/mol, XLogP of 4.73, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-[2-[[2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 123784020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).