methyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate

C9H16N4O2 — CID 61499698

IUPACmethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1nnc(C)n1C
InChIInChI=1S/C9H16N4O2/c1-6(9(14)15-4)10-5-8-12-11-7(2)13(8)3/h6,10H,5H2,1-4H3
InChIKeyLAZCAZSJDALVRX-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.23
Rot. Bonds4

About methyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate

methyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate (PubChem CID 61499698) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is methyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate
PubChem CID61499698
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Namemethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1nnc(C)n1C
InChIInChI=1S/C9H16N4O2/c1-6(9(14)15-4)10-5-8-12-11-7(2)13(8)3/h6,10H,5H2,1-4H3
InChIKeyLAZCAZSJDALVRX-UHFFFAOYSA-N
XLogP-0.23
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate?
The IUPAC name of methyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate (CID 61499698) is methyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate is COC(=O)C(C)NCc1nnc(C)n1C.
What is the InChIKey of methyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate?
The InChIKey is LAZCAZSJDALVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-6(9(14)15-4)10-5-8-12-11-7(2)13(8)3/h6,10H,5H2,1-4H3.
What are the key properties of methyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate?
methyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate has a molecular weight of 212.25 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate is sourced from PubChem (CID 61499698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).