methyl 4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzoate

C13H12N4O3 — CID 47058055

IUPACmethyl 4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCn2cnc(C#N)n2)cc1
InChIInChI=1S/C13H12N4O3/c1-19-13(18)10-2-4-11(5-3-10)20-7-6-17-9-15-12(8-14)16-17/h2-5,9H,6-7H2,1H3
InChIKeyBHQVHLQHIBBMFI-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.02
Rot. Bonds5

About methyl 4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzoate

methyl 4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzoate (PubChem CID 47058055) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is methyl 4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzoate
PubChem CID47058055
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Namemethyl 4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCn2cnc(C#N)n2)cc1
InChIInChI=1S/C13H12N4O3/c1-19-13(18)10-2-4-11(5-3-10)20-7-6-17-9-15-12(8-14)16-17/h2-5,9H,6-7H2,1H3
InChIKeyBHQVHLQHIBBMFI-UHFFFAOYSA-N
XLogP1.02
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzoate?
The IUPAC name of methyl 4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzoate (CID 47058055) is methyl 4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzoate is COC(=O)c1ccc(OCCn2cnc(C#N)n2)cc1.
What is the InChIKey of methyl 4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzoate?
The InChIKey is BHQVHLQHIBBMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-19-13(18)10-2-4-11(5-3-10)20-7-6-17-9-15-12(8-14)16-17/h2-5,9H,6-7H2,1H3.
What are the key properties of methyl 4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzoate?
methyl 4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzoate has a molecular weight of 272.26 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzoate is sourced from PubChem (CID 47058055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).