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

C16H15N5O4 — CID 52943677

IUPACethyl 3-[[5-amino-1-(furan-2-carbonyl)-1,2,4-triazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccco3)n2)c1
InChIInChI=1S/C16H15N5O4/c1-2-24-14(23)10-5-3-6-11(9-10)18-16-19-15(17)21(20-16)13(22)12-7-4-8-25-12/h3-9H,2H2,1H3,(H3,17,18,19,20)
InChIKeyDKLCJNSLAHTVMY-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.06
Rot. Bonds5

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

ethyl 3-[[5-amino-1-(furan-2-carbonyl)-1,2,4-triazol-3-yl]amino]benzoate (PubChem CID 52943677) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is ethyl 3-[[5-amino-1-(furan-2-carbonyl)-1,2,4-triazol-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-amino-1-(furan-2-carbonyl)-1,2,4-triazol-3-yl]amino]benzoate
PubChem CID52943677
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Nameethyl 3-[[5-amino-1-(furan-2-carbonyl)-1,2,4-triazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccco3)n2)c1
InChIInChI=1S/C16H15N5O4/c1-2-24-14(23)10-5-3-6-11(9-10)18-16-19-15(17)21(20-16)13(22)12-7-4-8-25-12/h3-9H,2H2,1H3,(H3,17,18,19,20)
InChIKeyDKLCJNSLAHTVMY-UHFFFAOYSA-N
XLogP2.06
TPSA125.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-amino-1-(furan-2-carbonyl)-1,2,4-triazol-3-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-amino-1-(furan-2-carbonyl)-1,2,4-triazol-3-yl]amino]benzoate (CID 52943677) is ethyl 3-[[5-amino-1-(furan-2-carbonyl)-1,2,4-triazol-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-amino-1-(furan-2-carbonyl)-1,2,4-triazol-3-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-amino-1-(furan-2-carbonyl)-1,2,4-triazol-3-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccco3)n2)c1.
What is the InChIKey of ethyl 3-[[5-amino-1-(furan-2-carbonyl)-1,2,4-triazol-3-yl]amino]benzoate?
The InChIKey is DKLCJNSLAHTVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-2-24-14(23)10-5-3-6-11(9-10)18-16-19-15(17)21(20-16)13(22)12-7-4-8-25-12/h3-9H,2H2,1H3,(H3,17,18,19,20).
What are the key properties of ethyl 3-[[5-amino-1-(furan-2-carbonyl)-1,2,4-triazol-3-yl]amino]benzoate?
ethyl 3-[[5-amino-1-(furan-2-carbonyl)-1,2,4-triazol-3-yl]amino]benzoate has a molecular weight of 341.33 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-amino-1-(furan-2-carbonyl)-1,2,4-triazol-3-yl]amino]benzoate is sourced from PubChem (CID 52943677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).