ethyl 4-(1,2,4-triazol-4-yl)butanoate

C8H13N3O2 — CID 11063065

IUPACethyl 4-(1,2,4-triazol-4-yl)butanoate
SMILESCCOC(=O)CCCn1cnnc1
InChIInChI=1S/C8H13N3O2/c1-2-13-8(12)4-3-5-11-6-9-10-7-11/h6-7H,2-5H2,1H3
InChIKeyNHASKPWTYBSENC-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.62
Rot. Bonds5

About ethyl 4-(1,2,4-triazol-4-yl)butanoate

ethyl 4-(1,2,4-triazol-4-yl)butanoate (PubChem CID 11063065) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 4-(1,2,4-triazol-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(1,2,4-triazol-4-yl)butanoate
PubChem CID11063065
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nameethyl 4-(1,2,4-triazol-4-yl)butanoate
SMILESCCOC(=O)CCCn1cnnc1
InChIInChI=1S/C8H13N3O2/c1-2-13-8(12)4-3-5-11-6-9-10-7-11/h6-7H,2-5H2,1H3
InChIKeyNHASKPWTYBSENC-UHFFFAOYSA-N
XLogP0.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
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 4-(1,2,4-triazol-4-yl)butanoate?
The IUPAC name of ethyl 4-(1,2,4-triazol-4-yl)butanoate (CID 11063065) is ethyl 4-(1,2,4-triazol-4-yl)butanoate.
What is the SMILES notation for ethyl 4-(1,2,4-triazol-4-yl)butanoate?
The canonical SMILES for ethyl 4-(1,2,4-triazol-4-yl)butanoate is CCOC(=O)CCCn1cnnc1.
What is the InChIKey of ethyl 4-(1,2,4-triazol-4-yl)butanoate?
The InChIKey is NHASKPWTYBSENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-2-13-8(12)4-3-5-11-6-9-10-7-11/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 4-(1,2,4-triazol-4-yl)butanoate?
ethyl 4-(1,2,4-triazol-4-yl)butanoate has a molecular weight of 183.21 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,2,4-triazol-4-yl)butanoate is sourced from PubChem (CID 11063065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).