ethyl 5-(4-chlorophenyl)-4-(4-methylphenyl)-2-phenyl-3-(trifluoromethyl)-1,2,4-triazole-3-carboxylate

C25H21ClF3N3O2 — CID 172556813

IUPACethyl 5-(4-chlorophenyl)-4-(4-methylphenyl)-2-phenyl-3-(trifluoromethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)N(c2ccccc2)N=C(c2ccc(Cl)cc2)N1c1ccc(C)cc1
InChIInChI=1S/C25H21ClF3N3O2/c1-3-34-23(33)24(25(27,28)29)31(20-15-9-17(2)10-16-20)22(18-11-13-19(26)14-12-18)30-32(24)21-7-5-4-6-8-21/h4-16H,3H2,1-2H3
InChIKeyGESZGOFHSPTMFX-UHFFFAOYSA-N
MW487.91 g/mol
LogP6.16
Rot. Bonds5

About ethyl 5-(4-chlorophenyl)-4-(4-methylphenyl)-2-phenyl-3-(trifluoromethyl)-1,2,4-triazole-3-carboxylate

ethyl 5-(4-chlorophenyl)-4-(4-methylphenyl)-2-phenyl-3-(trifluoromethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 172556813) has the molecular formula C25H21ClF3N3O2 and a molecular weight of 487.91 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-4-(4-methylphenyl)-2-phenyl-3-(trifluoromethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-4-(4-methylphenyl)-2-phenyl-3-(trifluoromethyl)-1,2,4-triazole-3-carboxylate
PubChem CID172556813
Molecular FormulaC25H21ClF3N3O2
Molecular Weight487.91 g/mol
Exact Mass487.13
IUPAC Nameethyl 5-(4-chlorophenyl)-4-(4-methylphenyl)-2-phenyl-3-(trifluoromethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)N(c2ccccc2)N=C(c2ccc(Cl)cc2)N1c1ccc(C)cc1
InChIInChI=1S/C25H21ClF3N3O2/c1-3-34-23(33)24(25(27,28)29)31(20-15-9-17(2)10-16-20)22(18-11-13-19(26)14-12-18)30-32(24)21-7-5-4-6-8-21/h4-16H,3H2,1-2H3
InChIKeyGESZGOFHSPTMFX-UHFFFAOYSA-N
XLogP6.16
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.91
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-4-(4-methylphenyl)-2-phenyl-3-(trifluoromethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-4-(4-methylphenyl)-2-phenyl-3-(trifluoromethyl)-1,2,4-triazole-3-carboxylate (CID 172556813) is ethyl 5-(4-chlorophenyl)-4-(4-methylphenyl)-2-phenyl-3-(trifluoromethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-4-(4-methylphenyl)-2-phenyl-3-(trifluoromethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-4-(4-methylphenyl)-2-phenyl-3-(trifluoromethyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)C1(C(F)(F)F)N(c2ccccc2)N=C(c2ccc(Cl)cc2)N1c1ccc(C)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-4-(4-methylphenyl)-2-phenyl-3-(trifluoromethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is GESZGOFHSPTMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O2/c1-3-34-23(33)24(25(27,28)29)31(20-15-9-17(2)10-16-20)22(18-11-13-19(26)14-12-18)30-32(24)21-7-5-4-6-8-21/h4-16H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-4-(4-methylphenyl)-2-phenyl-3-(trifluoromethyl)-1,2,4-triazole-3-carboxylate?
ethyl 5-(4-chlorophenyl)-4-(4-methylphenyl)-2-phenyl-3-(trifluoromethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 487.91 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-4-(4-methylphenyl)-2-phenyl-3-(trifluoromethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 172556813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).