3-(tetrazol-1-yl)propanoic acid;hydrochloride

C4H7ClN4O2 — CID 70410050

IUPAC3-(tetrazol-1-yl)propanoic acid;hydrochloride
SMILESCl.O=C(O)CCn1cnnn1
InChIInChI=1S/C4H6N4O2.ClH/c9-4(10)1-2-8-3-5-6-7-8;/h3H,1-2H2,(H,9,10);1H
InChIKeyPXRMKDYIPKKKBQ-UHFFFAOYSA-N
MW178.58 g/mol
LogP-0.43
Rot. Bonds3

About 3-(tetrazol-1-yl)propanoic acid;hydrochloride

3-(tetrazol-1-yl)propanoic acid;hydrochloride (PubChem CID 70410050) has the molecular formula C4H7ClN4O2 and a molecular weight of 178.58 g/mol. Its IUPAC name is 3-(tetrazol-1-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(tetrazol-1-yl)propanoic acid;hydrochloride
PubChem CID70410050
Molecular FormulaC4H7ClN4O2
Molecular Weight178.58 g/mol
Exact Mass178.03
IUPAC Name3-(tetrazol-1-yl)propanoic acid;hydrochloride
SMILESCl.O=C(O)CCn1cnnn1
InChIInChI=1S/C4H6N4O2.ClH/c9-4(10)1-2-8-3-5-6-7-8;/h3H,1-2H2,(H,9,10);1H
InChIKeyPXRMKDYIPKKKBQ-UHFFFAOYSA-N
XLogP-0.43
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.58
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(tetrazol-1-yl)propanoic acid;hydrochloride?
The IUPAC name of 3-(tetrazol-1-yl)propanoic acid;hydrochloride (CID 70410050) is 3-(tetrazol-1-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(tetrazol-1-yl)propanoic acid;hydrochloride?
The canonical SMILES for 3-(tetrazol-1-yl)propanoic acid;hydrochloride is Cl.O=C(O)CCn1cnnn1.
What is the InChIKey of 3-(tetrazol-1-yl)propanoic acid;hydrochloride?
The InChIKey is PXRMKDYIPKKKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O2.ClH/c9-4(10)1-2-8-3-5-6-7-8;/h3H,1-2H2,(H,9,10);1H.
What are the key properties of 3-(tetrazol-1-yl)propanoic acid;hydrochloride?
3-(tetrazol-1-yl)propanoic acid;hydrochloride has a molecular weight of 178.58 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tetrazol-1-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 70410050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).