3-(tetrazol-1-yl)propanoate

C4H5N4O2- — CID 6979009

IUPAC3-(tetrazol-1-yl)propanoate
SMILESO=C([O-])CCn1cnnn1
InChIInChI=1S/C4H6N4O2/c9-4(10)1-2-8-3-5-6-7-8/h3H,1-2H2,(H,9,10)/p-1
InChIKeyWMTYEYUOSFTJBH-UHFFFAOYSA-M
MW141.11 g/mol
LogP-2.19
Rot. Bonds3

About 3-(tetrazol-1-yl)propanoate

3-(tetrazol-1-yl)propanoate (PubChem CID 6979009) has the molecular formula C4H5N4O2- and a molecular weight of 141.11 g/mol. Its IUPAC name is 3-(tetrazol-1-yl)propanoate.

Molecular Properties

Compound Name3-(tetrazol-1-yl)propanoate
PubChem CID6979009
Molecular FormulaC4H5N4O2-
Molecular Weight141.11 g/mol
Exact Mass141.04
IUPAC Name3-(tetrazol-1-yl)propanoate
SMILESO=C([O-])CCn1cnnn1
InChIInChI=1S/C4H6N4O2/c9-4(10)1-2-8-3-5-6-7-8/h3H,1-2H2,(H,9,10)/p-1
InChIKeyWMTYEYUOSFTJBH-UHFFFAOYSA-M
XLogP-2.19
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.11
LogP ≤ 5-2.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(tetrazol-1-yl)propanoate?
The IUPAC name of 3-(tetrazol-1-yl)propanoate (CID 6979009) is 3-(tetrazol-1-yl)propanoate.
What is the SMILES notation for 3-(tetrazol-1-yl)propanoate?
The canonical SMILES for 3-(tetrazol-1-yl)propanoate is O=C([O-])CCn1cnnn1.
What is the InChIKey of 3-(tetrazol-1-yl)propanoate?
The InChIKey is WMTYEYUOSFTJBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6N4O2/c9-4(10)1-2-8-3-5-6-7-8/h3H,1-2H2,(H,9,10)/p-1.
What are the key properties of 3-(tetrazol-1-yl)propanoate?
3-(tetrazol-1-yl)propanoate has a molecular weight of 141.11 g/mol, XLogP of -2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tetrazol-1-yl)propanoate is sourced from PubChem (CID 6979009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).