methyl 3-(1,2,4-triazol-4-yl)propanoate

C6H9N3O2 — CID 12888412

IUPACmethyl 3-(1,2,4-triazol-4-yl)propanoate
SMILESCOC(=O)CCn1cnnc1
InChIInChI=1S/C6H9N3O2/c1-11-6(10)2-3-9-4-7-8-5-9/h4-5H,2-3H2,1H3
InChIKeyOBVNIZNVDWAGRJ-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.16
Rot. Bonds3

About methyl 3-(1,2,4-triazol-4-yl)propanoate

methyl 3-(1,2,4-triazol-4-yl)propanoate (PubChem CID 12888412) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is methyl 3-(1,2,4-triazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,2,4-triazol-4-yl)propanoate
PubChem CID12888412
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Namemethyl 3-(1,2,4-triazol-4-yl)propanoate
SMILESCOC(=O)CCn1cnnc1
InChIInChI=1S/C6H9N3O2/c1-11-6(10)2-3-9-4-7-8-5-9/h4-5H,2-3H2,1H3
InChIKeyOBVNIZNVDWAGRJ-UHFFFAOYSA-N
XLogP-0.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,2,4-triazol-4-yl)propanoate?
The IUPAC name of methyl 3-(1,2,4-triazol-4-yl)propanoate (CID 12888412) is methyl 3-(1,2,4-triazol-4-yl)propanoate.
What is the SMILES notation for methyl 3-(1,2,4-triazol-4-yl)propanoate?
The canonical SMILES for methyl 3-(1,2,4-triazol-4-yl)propanoate is COC(=O)CCn1cnnc1.
What is the InChIKey of methyl 3-(1,2,4-triazol-4-yl)propanoate?
The InChIKey is OBVNIZNVDWAGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-11-6(10)2-3-9-4-7-8-5-9/h4-5H,2-3H2,1H3.
What are the key properties of methyl 3-(1,2,4-triazol-4-yl)propanoate?
methyl 3-(1,2,4-triazol-4-yl)propanoate has a molecular weight of 155.16 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,2,4-triazol-4-yl)propanoate is sourced from PubChem (CID 12888412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).