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

C8H13N3O2 — CID 60748089

IUPACmethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)C(C)n1nc(C)nc1C
InChIInChI=1S/C8H13N3O2/c1-5(8(12)13-4)11-7(3)9-6(2)10-11/h5H,1-4H3
InChIKeyGLTBHQQZUBYVCE-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.63
Rot. Bonds2

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

methyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate (PubChem CID 60748089) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate
PubChem CID60748089
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Namemethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)C(C)n1nc(C)nc1C
InChIInChI=1S/C8H13N3O2/c1-5(8(12)13-4)11-7(3)9-6(2)10-11/h5H,1-4H3
InChIKeyGLTBHQQZUBYVCE-UHFFFAOYSA-N
XLogP0.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutanehydrazide
CID 63577839
N-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanamide
CID 61345497
methyl (2R)-2-(3,5-diethyl-1,2,4-triazol-1-yl)propanoate
CID 107427744
methyl (2S)-2-(3,5-diethylpyrazol-1-yl)propanoate
CID 107427779
methyl 2-[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]propanoate
CID 170887419
methyl 2-(5-methyl-4-trimethylsilyltriazol-1-yl)propanoate
CID 66839353
methyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate
CID 15163431
(3R)-N-(5-chloro-2-methoxyphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide
CID 27211359
methyl 2-(4,5-dimethylimidazol-1-yl)propanoate
CID 62350544
1-butan-2-yl-3,5-dimethyl-1,2,4-triazole
CID 58381615
methyl (2R)-2-(2,5-dimethylpyrrol-1-yl)propanoate
CID 92670417
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methoxypropyl]-2-methylpropan-1-amine
CID 103227464

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate?
The IUPAC name of methyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate (CID 60748089) is methyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for methyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate is COC(=O)C(C)n1nc(C)nc1C.
What is the InChIKey of methyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate?
The InChIKey is GLTBHQQZUBYVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5(8(12)13-4)11-7(3)9-6(2)10-11/h5H,1-4H3.
What are the key properties of methyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate?
methyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate has a molecular weight of 183.21 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate is sourced from PubChem (CID 60748089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).