ethyl 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetate

C11H12N4O2 — CID 1483530

IUPACethyl 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetate
SMILESCCOC(=O)Cc1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C11H12N4O2/c1-2-17-10(16)7-9-13-11(15-14-9)8-3-5-12-6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyRTCNTPZLDKLUQL-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.97
Rot. Bonds4

About ethyl 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetate

ethyl 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetate (PubChem CID 1483530) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is ethyl 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetate
PubChem CID1483530
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Nameethyl 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetate
SMILESCCOC(=O)Cc1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C11H12N4O2/c1-2-17-10(16)7-9-13-11(15-14-9)8-3-5-12-6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyRTCNTPZLDKLUQL-UHFFFAOYSA-N
XLogP0.97
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetate?
The IUPAC name of ethyl 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetate (CID 1483530) is ethyl 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetate?
The canonical SMILES for ethyl 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetate is CCOC(=O)Cc1nc(-c2ccncc2)n[nH]1.
What is the InChIKey of ethyl 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetate?
The InChIKey is RTCNTPZLDKLUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-2-17-10(16)7-9-13-11(15-14-9)8-3-5-12-6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15).
What are the key properties of ethyl 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetate?
ethyl 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetate has a molecular weight of 232.24 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetate is sourced from PubChem (CID 1483530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).