methyl 3-(5-aminotetrazol-1-yl)propanoate

C5H9N5O2 — CID 79006130

IUPACmethyl 3-(5-aminotetrazol-1-yl)propanoate
SMILESCOC(=O)CCn1nnnc1N
InChIInChI=1S/C5H9N5O2/c1-12-4(11)2-3-10-5(6)7-8-9-10/h2-3H2,1H3,(H2,6,7,9)
InChIKeyKPFUYXPPEUFYQZ-UHFFFAOYSA-N
MW171.16 g/mol
LogP-1.18
Rot. Bonds3

About methyl 3-(5-aminotetrazol-1-yl)propanoate

methyl 3-(5-aminotetrazol-1-yl)propanoate (PubChem CID 79006130) has the molecular formula C5H9N5O2 and a molecular weight of 171.16 g/mol. Its IUPAC name is methyl 3-(5-aminotetrazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-aminotetrazol-1-yl)propanoate
PubChem CID79006130
Molecular FormulaC5H9N5O2
Molecular Weight171.16 g/mol
Exact Mass171.08
IUPAC Namemethyl 3-(5-aminotetrazol-1-yl)propanoate
SMILESCOC(=O)CCn1nnnc1N
InChIInChI=1S/C5H9N5O2/c1-12-4(11)2-3-10-5(6)7-8-9-10/h2-3H2,1H3,(H2,6,7,9)
InChIKeyKPFUYXPPEUFYQZ-UHFFFAOYSA-N
XLogP-1.18
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-aminotetrazol-1-yl)propanoate?
The IUPAC name of methyl 3-(5-aminotetrazol-1-yl)propanoate (CID 79006130) is methyl 3-(5-aminotetrazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(5-aminotetrazol-1-yl)propanoate?
The canonical SMILES for methyl 3-(5-aminotetrazol-1-yl)propanoate is COC(=O)CCn1nnnc1N.
What is the InChIKey of methyl 3-(5-aminotetrazol-1-yl)propanoate?
The InChIKey is KPFUYXPPEUFYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N5O2/c1-12-4(11)2-3-10-5(6)7-8-9-10/h2-3H2,1H3,(H2,6,7,9).
What are the key properties of methyl 3-(5-aminotetrazol-1-yl)propanoate?
methyl 3-(5-aminotetrazol-1-yl)propanoate has a molecular weight of 171.16 g/mol, XLogP of -1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-aminotetrazol-1-yl)propanoate is sourced from PubChem (CID 79006130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).