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

C8H13N3O2 — CID 174969911

IUPACmethyl 2,2-dimethyl-3-(triazol-1-yl)propanoate
SMILESCOC(=O)C(C)(C)Cn1ccnn1
InChIInChI=1S/C8H13N3O2/c1-8(2,7(12)13-3)6-11-5-4-9-10-11/h4-5H,6H2,1-3H3
InChIKeyHYJAXHGLYMELLU-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.48
Rot. Bonds3

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

methyl 2,2-dimethyl-3-(triazol-1-yl)propanoate (PubChem CID 174969911) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(triazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(triazol-1-yl)propanoate
PubChem CID174969911
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Namemethyl 2,2-dimethyl-3-(triazol-1-yl)propanoate
SMILESCOC(=O)C(C)(C)Cn1ccnn1
InChIInChI=1S/C8H13N3O2/c1-8(2,7(12)13-3)6-11-5-4-9-10-11/h4-5H,6H2,1-3H3
InChIKeyHYJAXHGLYMELLU-UHFFFAOYSA-N
XLogP0.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(triazol-1-yl)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(triazol-1-yl)propanoate (CID 174969911) is methyl 2,2-dimethyl-3-(triazol-1-yl)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(triazol-1-yl)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(triazol-1-yl)propanoate is COC(=O)C(C)(C)Cn1ccnn1.
What is the InChIKey of methyl 2,2-dimethyl-3-(triazol-1-yl)propanoate?
The InChIKey is HYJAXHGLYMELLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(2,7(12)13-3)6-11-5-4-9-10-11/h4-5H,6H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(triazol-1-yl)propanoate?
methyl 2,2-dimethyl-3-(triazol-1-yl)propanoate has a molecular weight of 183.21 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(triazol-1-yl)propanoate is sourced from PubChem (CID 174969911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).