ethyl 4-(1H-1,2,4-triazol-5-yl)butanoate

C8H13N3O2 — CID 57315621

IUPACethyl 4-(1H-1,2,4-triazol-5-yl)butanoate
SMILESCCOC(=O)CCCc1ncn[nH]1
InChIInChI=1S/C8H13N3O2/c1-2-13-8(12)5-3-4-7-9-6-10-11-7/h6H,2-5H2,1H3,(H,9,10,11)
InChIKeyCDMRKJQFWVUIBX-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.69
Rot. Bonds5

About ethyl 4-(1H-1,2,4-triazol-5-yl)butanoate

ethyl 4-(1H-1,2,4-triazol-5-yl)butanoate (PubChem CID 57315621) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 4-(1H-1,2,4-triazol-5-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(1H-1,2,4-triazol-5-yl)butanoate
PubChem CID57315621
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nameethyl 4-(1H-1,2,4-triazol-5-yl)butanoate
SMILESCCOC(=O)CCCc1ncn[nH]1
InChIInChI=1S/C8H13N3O2/c1-2-13-8(12)5-3-4-7-9-6-10-11-7/h6H,2-5H2,1H3,(H,9,10,11)
InChIKeyCDMRKJQFWVUIBX-UHFFFAOYSA-N
XLogP0.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-1,2,4-triazol-5-yl)butanoate?
The IUPAC name of ethyl 4-(1H-1,2,4-triazol-5-yl)butanoate (CID 57315621) is ethyl 4-(1H-1,2,4-triazol-5-yl)butanoate.
What is the SMILES notation for ethyl 4-(1H-1,2,4-triazol-5-yl)butanoate?
The canonical SMILES for ethyl 4-(1H-1,2,4-triazol-5-yl)butanoate is CCOC(=O)CCCc1ncn[nH]1.
What is the InChIKey of ethyl 4-(1H-1,2,4-triazol-5-yl)butanoate?
The InChIKey is CDMRKJQFWVUIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-2-13-8(12)5-3-4-7-9-6-10-11-7/h6H,2-5H2,1H3,(H,9,10,11).
What are the key properties of ethyl 4-(1H-1,2,4-triazol-5-yl)butanoate?
ethyl 4-(1H-1,2,4-triazol-5-yl)butanoate has a molecular weight of 183.21 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-1,2,4-triazol-5-yl)butanoate is sourced from PubChem (CID 57315621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).