3-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid

C12H22N6O2 — CID 43522409

IUPAC3-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCCCn1nnnc1CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H22N6O2/c1-2-4-18-11(13-14-15-18)10-17-8-6-16(7-9-17)5-3-12(19)20/h2-10H2,1H3,(H,19,20)
InChIKeyWQHCUPRRSLJWJF-UHFFFAOYSA-N
MW282.35 g/mol
LogP-0.32
Rot. Bonds7

About 3-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid

3-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 43522409) has the molecular formula C12H22N6O2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid
PubChem CID43522409
Molecular FormulaC12H22N6O2
Molecular Weight282.35 g/mol
Exact Mass282.18
IUPAC Name3-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCCCn1nnnc1CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H22N6O2/c1-2-4-18-11(13-14-15-18)10-17-8-6-16(7-9-17)5-3-12(19)20/h2-10H2,1H3,(H,19,20)
InChIKeyWQHCUPRRSLJWJF-UHFFFAOYSA-N
XLogP-0.32
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid (CID 43522409) is 3-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid is CCCn1nnnc1CN1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is WQHCUPRRSLJWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O2/c1-2-4-18-11(13-14-15-18)10-17-8-6-16(7-9-17)5-3-12(19)20/h2-10H2,1H3,(H,19,20).
What are the key properties of 3-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid?
3-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 282.35 g/mol, XLogP of -0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).