3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid

C18H18N4O2 — CID 69004448

IUPAC3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid
SMILESCCCc1nnnn1-c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C18H18N4O2/c1-3-4-17-19-20-21-22(17)16-10-14(9-15(11-16)18(23)24)13-7-5-12(2)6-8-13/h5-11H,3-4H2,1-2H3,(H,23,24)
InChIKeyWJIHBZZJVJSXEN-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.29
Rot. Bonds5

About 3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid

3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid (PubChem CID 69004448) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid
PubChem CID69004448
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid
SMILESCCCc1nnnn1-c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C18H18N4O2/c1-3-4-17-19-20-21-22(17)16-10-14(9-15(11-16)18(23)24)13-7-5-12(2)6-8-13/h5-11H,3-4H2,1-2H3,(H,23,24)
InChIKeyWJIHBZZJVJSXEN-UHFFFAOYSA-N
XLogP3.29
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid?
The IUPAC name of 3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid (CID 69004448) is 3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid is CCCc1nnnn1-c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of 3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid?
The InChIKey is WJIHBZZJVJSXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-3-4-17-19-20-21-22(17)16-10-14(9-15(11-16)18(23)24)13-7-5-12(2)6-8-13/h5-11H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid?
3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid has a molecular weight of 322.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid is sourced from PubChem (CID 69004448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).