methyl 2-(1,2,4-triazol-1-yl)acetate

C5H7N3O2 — CID 1477655

IUPACmethyl 2-(1,2,4-triazol-1-yl)acetate
SMILESCOC(=O)Cn1cncn1
InChIInChI=1S/C5H7N3O2/c1-10-5(9)2-8-4-6-3-7-8/h3-4H,2H2,1H3
InChIKeyKRKABMNEWUTJQT-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.55
Rot. Bonds2

About methyl 2-(1,2,4-triazol-1-yl)acetate

methyl 2-(1,2,4-triazol-1-yl)acetate (PubChem CID 1477655) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is methyl 2-(1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,2,4-triazol-1-yl)acetate
PubChem CID1477655
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Namemethyl 2-(1,2,4-triazol-1-yl)acetate
SMILESCOC(=O)Cn1cncn1
InChIInChI=1S/C5H7N3O2/c1-10-5(9)2-8-4-6-3-7-8/h3-4H,2H2,1H3
InChIKeyKRKABMNEWUTJQT-UHFFFAOYSA-N
XLogP-0.55
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,4-triazol-1-yl)acetate?
The IUPAC name of methyl 2-(1,2,4-triazol-1-yl)acetate (CID 1477655) is methyl 2-(1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(1,2,4-triazol-1-yl)acetate?
The canonical SMILES for methyl 2-(1,2,4-triazol-1-yl)acetate is COC(=O)Cn1cncn1.
What is the InChIKey of methyl 2-(1,2,4-triazol-1-yl)acetate?
The InChIKey is KRKABMNEWUTJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2/c1-10-5(9)2-8-4-6-3-7-8/h3-4H,2H2,1H3.
What are the key properties of methyl 2-(1,2,4-triazol-1-yl)acetate?
methyl 2-(1,2,4-triazol-1-yl)acetate has a molecular weight of 141.13 g/mol, XLogP of -0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 1477655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).