ethyl 4-[4-(pyridine-3-carbonyl)triazol-1-yl]benzoate

C17H14N4O3 — CID 1489101

IUPACethyl 4-[4-(pyridine-3-carbonyl)triazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C(=O)c3cccnc3)nn2)cc1
InChIInChI=1S/C17H14N4O3/c1-2-24-17(23)12-5-7-14(8-6-12)21-11-15(19-20-21)16(22)13-4-3-9-18-10-13/h3-11H,2H2,1H3
InChIKeyIJAWWXQEXBEBSJ-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.07
Rot. Bonds5

About ethyl 4-[4-(pyridine-3-carbonyl)triazol-1-yl]benzoate

ethyl 4-[4-(pyridine-3-carbonyl)triazol-1-yl]benzoate (PubChem CID 1489101) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is ethyl 4-[4-(pyridine-3-carbonyl)triazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(pyridine-3-carbonyl)triazol-1-yl]benzoate
PubChem CID1489101
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Nameethyl 4-[4-(pyridine-3-carbonyl)triazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C(=O)c3cccnc3)nn2)cc1
InChIInChI=1S/C17H14N4O3/c1-2-24-17(23)12-5-7-14(8-6-12)21-11-15(19-20-21)16(22)13-4-3-9-18-10-13/h3-11H,2H2,1H3
InChIKeyIJAWWXQEXBEBSJ-UHFFFAOYSA-N
XLogP2.07
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(pyridine-3-carbonyl)triazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-(pyridine-3-carbonyl)triazol-1-yl]benzoate (CID 1489101) is ethyl 4-[4-(pyridine-3-carbonyl)triazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(pyridine-3-carbonyl)triazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(pyridine-3-carbonyl)triazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2cc(C(=O)c3cccnc3)nn2)cc1.
What is the InChIKey of ethyl 4-[4-(pyridine-3-carbonyl)triazol-1-yl]benzoate?
The InChIKey is IJAWWXQEXBEBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-2-24-17(23)12-5-7-14(8-6-12)21-11-15(19-20-21)16(22)13-4-3-9-18-10-13/h3-11H,2H2,1H3.
What are the key properties of ethyl 4-[4-(pyridine-3-carbonyl)triazol-1-yl]benzoate?
ethyl 4-[4-(pyridine-3-carbonyl)triazol-1-yl]benzoate has a molecular weight of 322.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(pyridine-3-carbonyl)triazol-1-yl]benzoate is sourced from PubChem (CID 1489101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).