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

C7H11N3O2 — CID 101010858

IUPACethyl 3-(1,2,4-triazol-4-yl)propanoate
SMILESCCOC(=O)CCn1cnnc1
InChIInChI=1S/C7H11N3O2/c1-2-12-7(11)3-4-10-5-8-9-6-10/h5-6H,2-4H2,1H3
InChIKeyAMAPBGLRBJQHGJ-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.23
Rot. Bonds4

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

ethyl 3-(1,2,4-triazol-4-yl)propanoate (PubChem CID 101010858) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl 3-(1,2,4-triazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,2,4-triazol-4-yl)propanoate
PubChem CID101010858
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Nameethyl 3-(1,2,4-triazol-4-yl)propanoate
SMILESCCOC(=O)CCn1cnnc1
InChIInChI=1S/C7H11N3O2/c1-2-12-7(11)3-4-10-5-8-9-6-10/h5-6H,2-4H2,1H3
InChIKeyAMAPBGLRBJQHGJ-UHFFFAOYSA-N
XLogP0.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(1H-1,2,4-triazol-1-yl)propanoate
CID 13568505
3-(4H-1,2,4-triazol-4-yl)propanoic acid
CID 12888410
Ethyl 1,2,4-triazol-4-yl-acetate
CID 54128998
Ethyl 3-(3-amino-1h-1,2,4-triazol-1-yl)propanoate
CID 363000
Ethyl 4-(1,2,4-triazol-4-yl)butyrate
CID 11063065
1-(1H-1,2,4-triazol-1-yl)ethyl acetate
CID 11607950
3-(Tetrazol-1-yl)propyl acetate
CID 134855397
1-(1,2,4-Triazol-4-yl)ethyl acetate
CID 134909668
ethyl 2,2-difluoro-3-(1H-1,2,4-triazol-1-yl)propanoate
CID 165745235
1-(1,2,4-Triazol-4-yl)butan-2-yl acetate
CID 12888397
4-(1,2,4-Triazol-4-yl)butan-2-yl acetate
CID 12888398
Methyl 4H-1,2,4-triazole-4-propanoate
CID 12888412

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,2,4-triazol-4-yl)propanoate?
The IUPAC name of ethyl 3-(1,2,4-triazol-4-yl)propanoate (CID 101010858) is ethyl 3-(1,2,4-triazol-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(1,2,4-triazol-4-yl)propanoate?
The canonical SMILES for ethyl 3-(1,2,4-triazol-4-yl)propanoate is CCOC(=O)CCn1cnnc1.
What is the InChIKey of ethyl 3-(1,2,4-triazol-4-yl)propanoate?
The InChIKey is AMAPBGLRBJQHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-2-12-7(11)3-4-10-5-8-9-6-10/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 3-(1,2,4-triazol-4-yl)propanoate?
ethyl 3-(1,2,4-triazol-4-yl)propanoate has a molecular weight of 169.18 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,2,4-triazol-4-yl)propanoate is sourced from PubChem (CID 101010858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).