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

C9H15N3O2 — CID 135395089

IUPACethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate
SMILESCCOC(=O)CCc1nnc(C)n1C
InChIInChI=1S/C9H15N3O2/c1-4-14-9(13)6-5-8-11-10-7(2)12(8)3/h4-6H2,1-3H3
InChIKeyKQNSIHMFCQSFRG-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.62
Rot. Bonds4

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

ethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate (PubChem CID 135395089) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is ethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate
PubChem CID135395089
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Nameethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate
SMILESCCOC(=O)CCc1nnc(C)n1C
InChIInChI=1S/C9H15N3O2/c1-4-14-9(13)6-5-8-11-10-7(2)12(8)3/h4-6H2,1-3H3
InChIKeyKQNSIHMFCQSFRG-UHFFFAOYSA-N
XLogP0.62
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 ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate?
The IUPAC name of ethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate (CID 135395089) is ethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate?
The canonical SMILES for ethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate is CCOC(=O)CCc1nnc(C)n1C.
What is the InChIKey of ethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate?
The InChIKey is KQNSIHMFCQSFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-4-14-9(13)6-5-8-11-10-7(2)12(8)3/h4-6H2,1-3H3.
What are the key properties of ethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate?
ethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate has a molecular weight of 197.24 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate is sourced from PubChem (CID 135395089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).