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

C6H9N3O2 — CID 1263675

IUPACethyl 2-(1H-1,2,4-triazol-5-yl)acetate
SMILESCCOC(=O)Cc1ncn[nH]1
InChIInChI=1S/C6H9N3O2/c1-2-11-6(10)3-5-7-4-8-9-5/h4H,2-3H2,1H3,(H,7,8,9)
InChIKeyQWKGDUKXNRZJDH-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.09
Rot. Bonds3

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

ethyl 2-(1H-1,2,4-triazol-5-yl)acetate (PubChem CID 1263675) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is ethyl 2-(1H-1,2,4-triazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1H-1,2,4-triazol-5-yl)acetate
PubChem CID1263675
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Nameethyl 2-(1H-1,2,4-triazol-5-yl)acetate
SMILESCCOC(=O)Cc1ncn[nH]1
InChIInChI=1S/C6H9N3O2/c1-2-11-6(10)3-5-7-4-8-9-5/h4H,2-3H2,1H3,(H,7,8,9)
InChIKeyQWKGDUKXNRZJDH-UHFFFAOYSA-N
XLogP-0.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 7730544
ethyl (5-amino-1H-1,2,4-triazol-3-yl)acetate
CID 2048020
2-(1H-1,2,4-triazol-3-yl)acetic acid
CID 20812034
methyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate
CID 50989155
ethyl 3-(1H-1,2,4-triazol-5-yl)propanoate hydrochloride
CID 137943343
ethyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate
CID 16463050
methyl 2-(4-methyl-4H-1,2,4-triazol-3-yl)acetate
CID 79475025
methyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate
CID 136574248
lithium(1+) ion 2-methyl-2-(1H-1,2,4-triazol-3-yl)propanoate
CID 138039701
sodium 2-(1H-1,2,4-triazol-3-yl)acetate
CID 146050026
ethyl 2-{5-[(ethoxycarbonyl)methyl]-1H-1,2,4-triazol-3-yl}acetate
CID 720080
ethyl 3-(1H-1,2,4-triazol-5-yl)propanoate
CID 57708873

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-1,2,4-triazol-5-yl)acetate?
The IUPAC name of ethyl 2-(1H-1,2,4-triazol-5-yl)acetate (CID 1263675) is ethyl 2-(1H-1,2,4-triazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(1H-1,2,4-triazol-5-yl)acetate?
The canonical SMILES for ethyl 2-(1H-1,2,4-triazol-5-yl)acetate is CCOC(=O)Cc1ncn[nH]1.
What is the InChIKey of ethyl 2-(1H-1,2,4-triazol-5-yl)acetate?
The InChIKey is QWKGDUKXNRZJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-2-11-6(10)3-5-7-4-8-9-5/h4H,2-3H2,1H3,(H,7,8,9).
What are the key properties of ethyl 2-(1H-1,2,4-triazol-5-yl)acetate?
ethyl 2-(1H-1,2,4-triazol-5-yl)acetate has a molecular weight of 155.16 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-1,2,4-triazol-5-yl)acetate is sourced from PubChem (CID 1263675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).