ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate

C18H15F3N4O2 — CID 152940282

IUPACethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3N4O2/c1-2-27-17(26)15-16(24-25-23-15)22-14-9-5-12(6-10-14)11-3-7-13(8-4-11)18(19,20)21/h3-10H,2H2,1H3,(H2,22,23,24,25)
InChIKeyUMRCOEQDZASGPX-UHFFFAOYSA-N
MW376.34 g/mol
LogP4.41
Rot. Bonds5

About ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate

ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate (PubChem CID 152940282) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate
PubChem CID152940282
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Nameethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3N4O2/c1-2-27-17(26)15-16(24-25-23-15)22-14-9-5-12(6-10-14)11-3-7-13(8-4-11)18(19,20)21/h3-10H,2H2,1H3,(H2,22,23,24,25)
InChIKeyUMRCOEQDZASGPX-UHFFFAOYSA-N
XLogP4.41
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carboxylate
CID 169400092
ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate
CID 6615271
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 5-iodo-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylate
CID 135222439
ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399340
ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 166154766
ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695733
ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate
CID 66793071
ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate
CID 91898851
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
ethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate
CID 110208611

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate (CID 152940282) is ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate?
The InChIKey is UMRCOEQDZASGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c1-2-27-17(26)15-16(24-25-23-15)22-14-9-5-12(6-10-14)11-3-7-13(8-4-11)18(19,20)21/h3-10H,2H2,1H3,(H2,22,23,24,25).
What are the key properties of ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate?
ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate has a molecular weight of 376.34 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate is sourced from PubChem (CID 152940282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).