3-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoic acid

C16H14N4O2 — CID 972727

IUPAC3-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoic acid
SMILESCc1ccccc1Cn1nnc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C16H14N4O2/c1-11-5-2-3-6-14(11)10-20-18-15(17-19-20)12-7-4-8-13(9-12)16(21)22/h2-9H,10H2,1H3,(H,21,22)
InChIKeyLUJQDVNXLODIMH-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.40
Rot. Bonds4

About 3-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoic acid

3-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoic acid (PubChem CID 972727) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoic acid
PubChem CID972727
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name3-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoic acid
SMILESCc1ccccc1Cn1nnc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C16H14N4O2/c1-11-5-2-3-6-14(11)10-20-18-15(17-19-20)12-7-4-8-13(9-12)16(21)22/h2-9H,10H2,1H3,(H,21,22)
InChIKeyLUJQDVNXLODIMH-UHFFFAOYSA-N
XLogP2.40
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoic acid?
The IUPAC name of 3-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoic acid (CID 972727) is 3-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoic acid?
The canonical SMILES for 3-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoic acid is Cc1ccccc1Cn1nnc(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoic acid?
The InChIKey is LUJQDVNXLODIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-11-5-2-3-6-14(11)10-20-18-15(17-19-20)12-7-4-8-13(9-12)16(21)22/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of 3-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoic acid?
3-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoic acid is sourced from PubChem (CID 972727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).