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

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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).