3-(2-chloro-4-methylphenyl)-5-(tetrazol-1-yl)benzoic acid

C15H11ClN4O2 — CID 66664655

IUPAC3-(2-chloro-4-methylphenyl)-5-(tetrazol-1-yl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(-n3cnnn3)c2)c(Cl)c1
InChIInChI=1S/C15H11ClN4O2/c1-9-2-3-13(14(16)4-9)10-5-11(15(21)22)7-12(6-10)20-8-17-18-19-20/h2-8H,1H3,(H,21,22)
InChIKeyTWOFTWFILUQDOT-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.99
Rot. Bonds3

About 3-(2-chloro-4-methylphenyl)-5-(tetrazol-1-yl)benzoic acid

3-(2-chloro-4-methylphenyl)-5-(tetrazol-1-yl)benzoic acid (PubChem CID 66664655) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)-5-(tetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenyl)-5-(tetrazol-1-yl)benzoic acid
PubChem CID66664655
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC Name3-(2-chloro-4-methylphenyl)-5-(tetrazol-1-yl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(-n3cnnn3)c2)c(Cl)c1
InChIInChI=1S/C15H11ClN4O2/c1-9-2-3-13(14(16)4-9)10-5-11(15(21)22)7-12(6-10)20-8-17-18-19-20/h2-8H,1H3,(H,21,22)
InChIKeyTWOFTWFILUQDOT-UHFFFAOYSA-N
XLogP2.99
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylphenyl)-5-(tetrazol-1-yl)benzoic acid?
The IUPAC name of 3-(2-chloro-4-methylphenyl)-5-(tetrazol-1-yl)benzoic acid (CID 66664655) is 3-(2-chloro-4-methylphenyl)-5-(tetrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(2-chloro-4-methylphenyl)-5-(tetrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(2-chloro-4-methylphenyl)-5-(tetrazol-1-yl)benzoic acid is Cc1ccc(-c2cc(C(=O)O)cc(-n3cnnn3)c2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methylphenyl)-5-(tetrazol-1-yl)benzoic acid?
The InChIKey is TWOFTWFILUQDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c1-9-2-3-13(14(16)4-9)10-5-11(15(21)22)7-12(6-10)20-8-17-18-19-20/h2-8H,1H3,(H,21,22).
What are the key properties of 3-(2-chloro-4-methylphenyl)-5-(tetrazol-1-yl)benzoic acid?
3-(2-chloro-4-methylphenyl)-5-(tetrazol-1-yl)benzoic acid has a molecular weight of 314.73 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenyl)-5-(tetrazol-1-yl)benzoic acid is sourced from PubChem (CID 66664655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).