methyl 3-(tetrazol-1-yl)propanoate

C5H8N4O2 — CID 22136685

IUPACmethyl 3-(tetrazol-1-yl)propanoate
SMILESCOC(=O)CCn1cnnn1
InChIInChI=1S/C5H8N4O2/c1-11-5(10)2-3-9-4-6-7-8-9/h4H,2-3H2,1H3
InChIKeyNSIZFIXDXMLSAI-UHFFFAOYSA-N
MW156.15 g/mol
LogP-0.76
Rot. Bonds3

About methyl 3-(tetrazol-1-yl)propanoate

methyl 3-(tetrazol-1-yl)propanoate (PubChem CID 22136685) has the molecular formula C5H8N4O2 and a molecular weight of 156.15 g/mol. Its IUPAC name is methyl 3-(tetrazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(tetrazol-1-yl)propanoate
PubChem CID22136685
Molecular FormulaC5H8N4O2
Molecular Weight156.15 g/mol
Exact Mass156.06
IUPAC Namemethyl 3-(tetrazol-1-yl)propanoate
SMILESCOC(=O)CCn1cnnn1
InChIInChI=1S/C5H8N4O2/c1-11-5(10)2-3-9-4-6-7-8-9/h4H,2-3H2,1H3
InChIKeyNSIZFIXDXMLSAI-UHFFFAOYSA-N
XLogP-0.76
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.15
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(tetrazol-1-yl)propanoate?
The IUPAC name of methyl 3-(tetrazol-1-yl)propanoate (CID 22136685) is methyl 3-(tetrazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(tetrazol-1-yl)propanoate?
The canonical SMILES for methyl 3-(tetrazol-1-yl)propanoate is COC(=O)CCn1cnnn1.
What is the InChIKey of methyl 3-(tetrazol-1-yl)propanoate?
The InChIKey is NSIZFIXDXMLSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2/c1-11-5(10)2-3-9-4-6-7-8-9/h4H,2-3H2,1H3.
What are the key properties of methyl 3-(tetrazol-1-yl)propanoate?
methyl 3-(tetrazol-1-yl)propanoate has a molecular weight of 156.15 g/mol, XLogP of -0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(tetrazol-1-yl)propanoate is sourced from PubChem (CID 22136685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).