2-[4-(2H-tetrazol-5-yl)phenyl]heptanoic acid

C14H18N4O2 — CID 67813032

IUPAC2-[4-(2H-tetrazol-5-yl)phenyl]heptanoic acid
SMILESCCCCCC(C(=O)O)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C14H18N4O2/c1-2-3-4-5-12(14(19)20)10-6-8-11(9-7-10)13-15-17-18-16-13/h6-9,12H,2-5H2,1H3,(H,19,20)(H,15,16,17,18)
InChIKeyIEXPROIIUINNBW-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.62
Rot. Bonds7

About 2-[4-(2H-tetrazol-5-yl)phenyl]heptanoic acid

2-[4-(2H-tetrazol-5-yl)phenyl]heptanoic acid (PubChem CID 67813032) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[4-(2H-tetrazol-5-yl)phenyl]heptanoic acid.

Molecular Properties

Compound Name2-[4-(2H-tetrazol-5-yl)phenyl]heptanoic acid
PubChem CID67813032
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-[4-(2H-tetrazol-5-yl)phenyl]heptanoic acid
SMILESCCCCCC(C(=O)O)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C14H18N4O2/c1-2-3-4-5-12(14(19)20)10-6-8-11(9-7-10)13-15-17-18-16-13/h6-9,12H,2-5H2,1H3,(H,19,20)(H,15,16,17,18)
InChIKeyIEXPROIIUINNBW-UHFFFAOYSA-N
XLogP2.62
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(2H-tetrazol-5-yl)phenyl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2H-tetrazol-5-yl)phenyl]heptanoic acid?
The IUPAC name of 2-[4-(2H-tetrazol-5-yl)phenyl]heptanoic acid (CID 67813032) is 2-[4-(2H-tetrazol-5-yl)phenyl]heptanoic acid.
What is the SMILES notation for 2-[4-(2H-tetrazol-5-yl)phenyl]heptanoic acid?
The canonical SMILES for 2-[4-(2H-tetrazol-5-yl)phenyl]heptanoic acid is CCCCCC(C(=O)O)c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[4-(2H-tetrazol-5-yl)phenyl]heptanoic acid?
The InChIKey is IEXPROIIUINNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-2-3-4-5-12(14(19)20)10-6-8-11(9-7-10)13-15-17-18-16-13/h6-9,12H,2-5H2,1H3,(H,19,20)(H,15,16,17,18).
What are the key properties of 2-[4-(2H-tetrazol-5-yl)phenyl]heptanoic acid?
2-[4-(2H-tetrazol-5-yl)phenyl]heptanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2H-tetrazol-5-yl)phenyl]heptanoic acid is sourced from PubChem (CID 67813032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).