ethyl 4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]benzoate

C18H16N4O3 — CID 15990130

IUPACethyl 4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ncn(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H16N4O3/c1-2-25-18(24)13-8-10-14(11-9-13)20-17(23)16-19-12-22(21-16)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,20,23)
InChIKeyYWSIYUVMCBMCPK-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.70
Rot. Bonds5

About ethyl 4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]benzoate

ethyl 4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]benzoate (PubChem CID 15990130) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethyl 4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]benzoate
PubChem CID15990130
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Nameethyl 4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ncn(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H16N4O3/c1-2-25-18(24)13-8-10-14(11-9-13)20-17(23)16-19-12-22(21-16)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,20,23)
InChIKeyYWSIYUVMCBMCPK-UHFFFAOYSA-N
XLogP2.70
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]benzoate (CID 15990130) is ethyl 4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ncn(-c3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]benzoate?
The InChIKey is YWSIYUVMCBMCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-2-25-18(24)13-8-10-14(11-9-13)20-17(23)16-19-12-22(21-16)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,20,23).
What are the key properties of ethyl 4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]benzoate?
ethyl 4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]benzoate has a molecular weight of 336.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]benzoate is sourced from PubChem (CID 15990130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).