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

C9H15N3O2 — CID 61318926

IUPACethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate
SMILESCCOC(=O)CCn1nc(C)nc1C
InChIInChI=1S/C9H15N3O2/c1-4-14-9(13)5-6-12-8(3)10-7(2)11-12/h4-6H2,1-3H3
InChIKeyBBJPBIMKIUEEDX-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.85
Rot. Bonds4

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

ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate (PubChem CID 61318926) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate
PubChem CID61318926
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Nameethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate
SMILESCCOC(=O)CCn1nc(C)nc1C
InChIInChI=1S/C9H15N3O2/c1-4-14-9(13)5-6-12-8(3)10-7(2)11-12/h4-6H2,1-3H3
InChIKeyBBJPBIMKIUEEDX-UHFFFAOYSA-N
XLogP0.85
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid
CID 1096336
3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)butanoic acid
CID 648443
2-(3-isopropyl-1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62720532
3-(1,1-Dimethylethyl)-1-methyl-1H-1,2,4-triazole-5-acetic acid
CID 62722148
methyl 2-(4-methyl-4H-1,2,4-triazol-3-yl)acetate
CID 79475025
sodium 2-(1,3-dimethyl-1H-1,2,4-triazol-5-yl)acetate
CID 155973633
(S)-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)butyric acid
CID 1096341
1-Ethyl-3-(ethoxycarbonyl)methyl-5-methyl-1h-1,2,4-triazole
CID 85859134
ethyl 1-ethyl-5-methyl-1 H-1,2,4-triazole-3-carboxylate
CID 162787554
ethyl 1-ethyl-3-methyl-1 H-1,2,4-triazole-5-carboxylate
CID 162787555
1-Ethyl-3-(ethoxycarbonyl)methyl-4,5-dimethyl-1h-1,2,4-triazol-4-ium iodide
CID 176452995
1,4-Diethyl-3-(ethoxycarbonyl)methyl-5-methyl-1h-1,2,4-triazol-4-ium iodide
CID 176453006

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate?
The IUPAC name of ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate (CID 61318926) is ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate is CCOC(=O)CCn1nc(C)nc1C.
What is the InChIKey of ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate?
The InChIKey is BBJPBIMKIUEEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-4-14-9(13)5-6-12-8(3)10-7(2)11-12/h4-6H2,1-3H3.
What are the key properties of ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate?
ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate has a molecular weight of 197.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate is sourced from PubChem (CID 61318926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).