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

C7H11N3O2 — CID 7730544

IUPACethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)Cc1n[nH]c(C)n1
InChIInChI=1S/C7H11N3O2/c1-3-12-7(11)4-6-8-5(2)9-10-6/h3-4H2,1-2H3,(H,8,9,10)
InChIKeyVAONPPCFYKJZBF-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.22
Rot. Bonds3

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

ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate (PubChem CID 7730544) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
PubChem CID7730544
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Nameethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)Cc1n[nH]c(C)n1
InChIInChI=1S/C7H11N3O2/c1-3-12-7(11)4-6-8-5(2)9-10-6/h3-4H2,1-2H3,(H,8,9,10)
InChIKeyVAONPPCFYKJZBF-UHFFFAOYSA-N
XLogP0.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-Amino-1H-1,2,4-triazol-5-yl)acetic acid
CID 566585
ethyl (5-amino-1H-1,2,4-triazol-3-yl)acetate
CID 2048020
2-(3-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 7019477
ethyl 2-(1H-1,2,4-triazol-5-yl)acetate
CID 1263675
methyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate
CID 50989155
(5-Amino-4H-1,2,4-triazol-3-yl)acetic acid hydrate
CID 75530731
ethyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate
CID 16463050
lithium(1+) 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate
CID 155822257
diethyl 2-(3-fluoro-1H-1,2,4-triazol-5-yl)propanedioate
CID 134990053
ethyl 2-{5-[(ethoxycarbonyl)methyl]-1H-1,2,4-triazol-3-yl}acetate
CID 720080
Ethyl 3-ethyl-1H-1,2,4-triazole-5-carboxylate
CID 45082698
Ethyl 3-propyl-1H-1,2,4-triazole-5-carboxylate
CID 63356019

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The IUPAC name of ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate (CID 7730544) is ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate is CCOC(=O)Cc1n[nH]c(C)n1.
What is the InChIKey of ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The InChIKey is VAONPPCFYKJZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-3-12-7(11)4-6-8-5(2)9-10-6/h3-4H2,1-2H3,(H,8,9,10).
What are the key properties of ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate has a molecular weight of 169.18 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 7730544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).