4-[4-[3-(cyclohexylmethylamino)phenyl]triazol-1-yl]benzoic acid

C22H24N4O2 — CID 155526948

IUPAC4-[4-[3-(cyclohexylmethylamino)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cccc(NCC4CCCCC4)c3)nn2)cc1
InChIInChI=1S/C22H24N4O2/c27-22(28)17-9-11-20(12-10-17)26-15-21(24-25-26)18-7-4-8-19(13-18)23-14-16-5-2-1-3-6-16/h4,7-13,15-16,23H,1-3,5-6,14H2,(H,27,28)
InChIKeyKWCKABPWTUBORA-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.62
Rot. Bonds6

About 4-[4-[3-(cyclohexylmethylamino)phenyl]triazol-1-yl]benzoic acid

4-[4-[3-(cyclohexylmethylamino)phenyl]triazol-1-yl]benzoic acid (PubChem CID 155526948) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[4-[3-(cyclohexylmethylamino)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(cyclohexylmethylamino)phenyl]triazol-1-yl]benzoic acid
PubChem CID155526948
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-[4-[3-(cyclohexylmethylamino)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cccc(NCC4CCCCC4)c3)nn2)cc1
InChIInChI=1S/C22H24N4O2/c27-22(28)17-9-11-20(12-10-17)26-15-21(24-25-26)18-7-4-8-19(13-18)23-14-16-5-2-1-3-6-16/h4,7-13,15-16,23H,1-3,5-6,14H2,(H,27,28)
InChIKeyKWCKABPWTUBORA-UHFFFAOYSA-N
XLogP4.62
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(cyclohexylmethylamino)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[3-(cyclohexylmethylamino)phenyl]triazol-1-yl]benzoic acid (CID 155526948) is 4-[4-[3-(cyclohexylmethylamino)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(cyclohexylmethylamino)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[3-(cyclohexylmethylamino)phenyl]triazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(-c3cccc(NCC4CCCCC4)c3)nn2)cc1.
What is the InChIKey of 4-[4-[3-(cyclohexylmethylamino)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is KWCKABPWTUBORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c27-22(28)17-9-11-20(12-10-17)26-15-21(24-25-26)18-7-4-8-19(13-18)23-14-16-5-2-1-3-6-16/h4,7-13,15-16,23H,1-3,5-6,14H2,(H,27,28).
What are the key properties of 4-[4-[3-(cyclohexylmethylamino)phenyl]triazol-1-yl]benzoic acid?
4-[4-[3-(cyclohexylmethylamino)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 376.46 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(cyclohexylmethylamino)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 155526948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).