3-[5-(4-chlorophenyl)tetrazol-2-yl]propanoic acid

C10H9ClN4O2 — CID 860845

IUPAC3-[5-(4-chlorophenyl)tetrazol-2-yl]propanoic acid
SMILESO=C(O)CCn1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C10H9ClN4O2/c11-8-3-1-7(2-4-8)10-12-14-15(13-10)6-5-9(16)17/h1-4H,5-6H2,(H,16,17)
InChIKeyGHFHGRCLLWAJBT-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.47
Rot. Bonds4

About 3-[5-(4-chlorophenyl)tetrazol-2-yl]propanoic acid

3-[5-(4-chlorophenyl)tetrazol-2-yl]propanoic acid (PubChem CID 860845) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)tetrazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)tetrazol-2-yl]propanoic acid
PubChem CID860845
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Name3-[5-(4-chlorophenyl)tetrazol-2-yl]propanoic acid
SMILESO=C(O)CCn1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C10H9ClN4O2/c11-8-3-1-7(2-4-8)10-12-14-15(13-10)6-5-9(16)17/h1-4H,5-6H2,(H,16,17)
InChIKeyGHFHGRCLLWAJBT-UHFFFAOYSA-N
XLogP1.47
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)tetrazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)tetrazol-2-yl]propanoic acid (CID 860845) is 3-[5-(4-chlorophenyl)tetrazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)tetrazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)tetrazol-2-yl]propanoic acid is O=C(O)CCn1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[5-(4-chlorophenyl)tetrazol-2-yl]propanoic acid?
The InChIKey is GHFHGRCLLWAJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c11-8-3-1-7(2-4-8)10-12-14-15(13-10)6-5-9(16)17/h1-4H,5-6H2,(H,16,17).
What are the key properties of 3-[5-(4-chlorophenyl)tetrazol-2-yl]propanoic acid?
3-[5-(4-chlorophenyl)tetrazol-2-yl]propanoic acid has a molecular weight of 252.66 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)tetrazol-2-yl]propanoic acid is sourced from PubChem (CID 860845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).