methyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate

C7H11N3O2 — CID 136574248

IUPACmethyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate
SMILESCOC(=O)C(C)(C)c1ncn[nH]1
InChIInChI=1S/C7H11N3O2/c1-7(2,6(11)12-3)5-8-4-9-10-5/h4H,1-3H3,(H,8,9,10)
InChIKeyGMWVLPJKYLFPBY-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.26
Rot. Bonds2

About methyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate

methyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate (PubChem CID 136574248) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate
PubChem CID136574248
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Namemethyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate
SMILESCOC(=O)C(C)(C)c1ncn[nH]1
InChIInChI=1S/C7H11N3O2/c1-7(2,6(11)12-3)5-8-4-9-10-5/h4H,1-3H3,(H,8,9,10)
InChIKeyGMWVLPJKYLFPBY-UHFFFAOYSA-N
XLogP0.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate?
The IUPAC name of methyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate (CID 136574248) is methyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate.
What is the SMILES notation for methyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate?
The canonical SMILES for methyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate is COC(=O)C(C)(C)c1ncn[nH]1.
What is the InChIKey of methyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate?
The InChIKey is GMWVLPJKYLFPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-7(2,6(11)12-3)5-8-4-9-10-5/h4H,1-3H3,(H,8,9,10).
What are the key properties of methyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate?
methyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate has a molecular weight of 169.18 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate is sourced from PubChem (CID 136574248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).