3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid

C15H18N4O2 — CID 84759051

IUPAC3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2nnnc2C2CCCCC2)c1
InChIInChI=1S/C15H18N4O2/c20-15(21)13-8-4-5-11(9-13)10-19-14(16-17-18-19)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10H2,(H,20,21)
InChIKeyAWLPSHFQFNYHAV-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.47
Rot. Bonds4

About 3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid

3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid (PubChem CID 84759051) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid
PubChem CID84759051
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2nnnc2C2CCCCC2)c1
InChIInChI=1S/C15H18N4O2/c20-15(21)13-8-4-5-11(9-13)10-19-14(16-17-18-19)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10H2,(H,20,21)
InChIKeyAWLPSHFQFNYHAV-UHFFFAOYSA-N
XLogP2.47
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid (CID 84759051) is 3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid is O=C(O)c1cccc(Cn2nnnc2C2CCCCC2)c1.
What is the InChIKey of 3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid?
The InChIKey is AWLPSHFQFNYHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c20-15(21)13-8-4-5-11(9-13)10-19-14(16-17-18-19)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10H2,(H,20,21).
What are the key properties of 3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid?
3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 84759051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).