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

C15H11ClN4O2 — CID 4918195

IUPAC3-[2-[(2-chlorophenyl)methyl]tetrazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnn(Cc3ccccc3Cl)n2)c1
InChIInChI=1S/C15H11ClN4O2/c16-13-7-2-1-4-12(13)9-20-18-14(17-19-20)10-5-3-6-11(8-10)15(21)22/h1-8H,9H2,(H,21,22)
InChIKeyKONPTGRKLYAFAY-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.74
Rot. Bonds4

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

3-[2-[(2-chlorophenyl)methyl]tetrazol-5-yl]benzoic acid (PubChem CID 4918195) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is 3-[2-[(2-chlorophenyl)methyl]tetrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-chlorophenyl)methyl]tetrazol-5-yl]benzoic acid
PubChem CID4918195
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC Name3-[2-[(2-chlorophenyl)methyl]tetrazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnn(Cc3ccccc3Cl)n2)c1
InChIInChI=1S/C15H11ClN4O2/c16-13-7-2-1-4-12(13)9-20-18-14(17-19-20)10-5-3-6-11(8-10)15(21)22/h1-8H,9H2,(H,21,22)
InChIKeyKONPTGRKLYAFAY-UHFFFAOYSA-N
XLogP2.74
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chlorophenyl)methyl]tetrazol-5-yl]benzoic acid?
The IUPAC name of 3-[2-[(2-chlorophenyl)methyl]tetrazol-5-yl]benzoic acid (CID 4918195) is 3-[2-[(2-chlorophenyl)methyl]tetrazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(2-chlorophenyl)methyl]tetrazol-5-yl]benzoic acid?
The canonical SMILES for 3-[2-[(2-chlorophenyl)methyl]tetrazol-5-yl]benzoic acid is O=C(O)c1cccc(-c2nnn(Cc3ccccc3Cl)n2)c1.
What is the InChIKey of 3-[2-[(2-chlorophenyl)methyl]tetrazol-5-yl]benzoic acid?
The InChIKey is KONPTGRKLYAFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c16-13-7-2-1-4-12(13)9-20-18-14(17-19-20)10-5-3-6-11(8-10)15(21)22/h1-8H,9H2,(H,21,22).
What are the key properties of 3-[2-[(2-chlorophenyl)methyl]tetrazol-5-yl]benzoic acid?
3-[2-[(2-chlorophenyl)methyl]tetrazol-5-yl]benzoic acid has a molecular weight of 314.73 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chlorophenyl)methyl]tetrazol-5-yl]benzoic acid is sourced from PubChem (CID 4918195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).