4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid

C16H14N4O2 — CID 82226211

IUPAC4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nnnc2Cc2ccccc2)cc1
InChIInChI=1S/C16H14N4O2/c21-16(22)14-8-6-13(7-9-14)11-20-15(17-18-19-20)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,22)
InChIKeySBSDZMQYOKLMSK-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.01
Rot. Bonds5

About 4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid

4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid (PubChem CID 82226211) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid
PubChem CID82226211
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nnnc2Cc2ccccc2)cc1
InChIInChI=1S/C16H14N4O2/c21-16(22)14-8-6-13(7-9-14)11-20-15(17-18-19-20)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,22)
InChIKeySBSDZMQYOKLMSK-UHFFFAOYSA-N
XLogP2.01
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(5-benzyltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone
CID 161071002
4-[[(1-benzyltetrazol-5-yl)methylamino]methyl]-N-hydroxybenzamide
CID 162652849
3-(5-benzyltetrazol-1-yl)propan-1-ol
CID 84759521
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid
CID 84612805
1-benzyltetrazole-5-carboxamide
CID 122714819
1-[(4-chlorophenyl)methyl]tetrazole-5-carboxylic acid
CID 23354570
4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 28913977
4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde
CID 53310713
2-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]acetic acid
CID 66040568
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
1-[(1-benzyltetrazol-5-yl)methyl]pyrrolidin-3-ol
CID 62916150
1-benzyl-5-chlorotetrazole
CID 46835417

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid (CID 82226211) is 4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2nnnc2Cc2ccccc2)cc1.
What is the InChIKey of 4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid?
The InChIKey is SBSDZMQYOKLMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-16(22)14-8-6-13(7-9-14)11-20-15(17-18-19-20)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,22).
What are the key properties of 4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid?
4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 82226211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).