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

C18H17N5O3 — CID 52944095

IUPACethyl 3-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccccc3)n2)c1
InChIInChI=1S/C18H17N5O3/c1-2-26-16(25)13-9-6-10-14(11-13)20-18-21-17(19)23(22-18)15(24)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H3,19,20,21,22)
InChIKeyIMMOFEGLUVPBQS-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.47
Rot. Bonds5

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

ethyl 3-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzoate (PubChem CID 52944095) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is ethyl 3-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzoate
PubChem CID52944095
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Nameethyl 3-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccccc3)n2)c1
InChIInChI=1S/C18H17N5O3/c1-2-26-16(25)13-9-6-10-14(11-13)20-18-21-17(19)23(22-18)15(24)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H3,19,20,21,22)
InChIKeyIMMOFEGLUVPBQS-UHFFFAOYSA-N
XLogP2.47
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.47
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-benzoyl-1,2,4-triazol-3-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzoate (CID 52944095) is ethyl 3-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccccc3)n2)c1.
What is the InChIKey of ethyl 3-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzoate?
The InChIKey is IMMOFEGLUVPBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-2-26-16(25)13-9-6-10-14(11-13)20-18-21-17(19)23(22-18)15(24)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H3,19,20,21,22).
What are the key properties of ethyl 3-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzoate?
ethyl 3-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzoate has a molecular weight of 351.37 g/mol, XLogP of 2.47, 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-benzoyl-1,2,4-triazol-3-yl)amino]benzoate is sourced from PubChem (CID 52944095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).