ethyl 3-[[5-amino-1-[4-(trifluoromethyl)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate

C19H16F3N5O3 — CID 52944096

IUPACethyl 3-[[5-amino-1-[4-(trifluoromethyl)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C19H16F3N5O3/c1-2-30-16(29)12-4-3-5-14(10-12)24-18-25-17(23)27(26-18)15(28)11-6-8-13(9-7-11)19(20,21)22/h3-10H,2H2,1H3,(H3,23,24,25,26)
InChIKeyGKGVDRJVJTWHIB-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.49
Rot. Bonds5

About ethyl 3-[[5-amino-1-[4-(trifluoromethyl)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate

ethyl 3-[[5-amino-1-[4-(trifluoromethyl)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate (PubChem CID 52944096) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is ethyl 3-[[5-amino-1-[4-(trifluoromethyl)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-amino-1-[4-(trifluoromethyl)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate
PubChem CID52944096
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC Nameethyl 3-[[5-amino-1-[4-(trifluoromethyl)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C19H16F3N5O3/c1-2-30-16(29)12-4-3-5-14(10-12)24-18-25-17(23)27(26-18)15(28)11-6-8-13(9-7-11)19(20,21)22/h3-10H,2H2,1H3,(H3,23,24,25,26)
InChIKeyGKGVDRJVJTWHIB-UHFFFAOYSA-N
XLogP3.49
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-amino-1-[4-(trifluoromethyl)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-amino-1-[4-(trifluoromethyl)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate (CID 52944096) is ethyl 3-[[5-amino-1-[4-(trifluoromethyl)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-amino-1-[4-(trifluoromethyl)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-amino-1-[4-(trifluoromethyl)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of ethyl 3-[[5-amino-1-[4-(trifluoromethyl)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate?
The InChIKey is GKGVDRJVJTWHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c1-2-30-16(29)12-4-3-5-14(10-12)24-18-25-17(23)27(26-18)15(28)11-6-8-13(9-7-11)19(20,21)22/h3-10H,2H2,1H3,(H3,23,24,25,26).
What are the key properties of ethyl 3-[[5-amino-1-[4-(trifluoromethyl)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate?
ethyl 3-[[5-amino-1-[4-(trifluoromethyl)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate has a molecular weight of 419.36 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-amino-1-[4-(trifluoromethyl)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate is sourced from PubChem (CID 52944096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).