[3-(4-cyanophenyl)triazol-4-yl] acetate

C11H8N4O2 — CID 121220047

IUPAC[3-(4-cyanophenyl)triazol-4-yl] acetate
SMILESCC(=O)Oc1cnnn1-c1ccc(C#N)cc1
InChIInChI=1S/C11H8N4O2/c1-8(16)17-11-7-13-14-15(11)10-4-2-9(6-12)3-5-10/h2-5,7H,1H3
InChIKeyDPBIYESFWILJET-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.06
Rot. Bonds2

About [3-(4-cyanophenyl)triazol-4-yl] acetate

[3-(4-cyanophenyl)triazol-4-yl] acetate (PubChem CID 121220047) has the molecular formula C11H8N4O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is [3-(4-cyanophenyl)triazol-4-yl] acetate.

Molecular Properties

Compound Name[3-(4-cyanophenyl)triazol-4-yl] acetate
PubChem CID121220047
Molecular FormulaC11H8N4O2
Molecular Weight228.21 g/mol
Exact Mass228.06
IUPAC Name[3-(4-cyanophenyl)triazol-4-yl] acetate
SMILESCC(=O)Oc1cnnn1-c1ccc(C#N)cc1
InChIInChI=1S/C11H8N4O2/c1-8(16)17-11-7-13-14-15(11)10-4-2-9(6-12)3-5-10/h2-5,7H,1H3
InChIKeyDPBIYESFWILJET-UHFFFAOYSA-N
XLogP1.06
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 101789751
CID 101789751
CID 121226547
CID 121226547

Frequently Asked Questions

What is the IUPAC name of [3-(4-cyanophenyl)triazol-4-yl] acetate?
The IUPAC name of [3-(4-cyanophenyl)triazol-4-yl] acetate (CID 121220047) is [3-(4-cyanophenyl)triazol-4-yl] acetate.
What is the SMILES notation for [3-(4-cyanophenyl)triazol-4-yl] acetate?
The canonical SMILES for [3-(4-cyanophenyl)triazol-4-yl] acetate is CC(=O)Oc1cnnn1-c1ccc(C#N)cc1.
What is the InChIKey of [3-(4-cyanophenyl)triazol-4-yl] acetate?
The InChIKey is DPBIYESFWILJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2/c1-8(16)17-11-7-13-14-15(11)10-4-2-9(6-12)3-5-10/h2-5,7H,1H3.
What are the key properties of [3-(4-cyanophenyl)triazol-4-yl] acetate?
[3-(4-cyanophenyl)triazol-4-yl] acetate has a molecular weight of 228.21 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyanophenyl)triazol-4-yl] acetate is sourced from PubChem (CID 121220047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).