4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid

C16H20N4O2 — CID 82200012

IUPAC4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid
SMILESNCc1nnn(-c2ccc(C(=O)O)cc2)c1C1CCCCC1
InChIInChI=1S/C16H20N4O2/c17-10-14-15(11-4-2-1-3-5-11)20(19-18-14)13-8-6-12(7-9-13)16(21)22/h6-9,11H,1-5,10,17H2,(H,21,22)
InChIKeyKOIQXCUQPQUPNM-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.47
Rot. Bonds4

About 4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid

4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid (PubChem CID 82200012) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid
PubChem CID82200012
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid
SMILESNCc1nnn(-c2ccc(C(=O)O)cc2)c1C1CCCCC1
InChIInChI=1S/C16H20N4O2/c17-10-14-15(11-4-2-1-3-5-11)20(19-18-14)13-8-6-12(7-9-13)16(21)22/h6-9,11H,1-5,10,17H2,(H,21,22)
InChIKeyKOIQXCUQPQUPNM-UHFFFAOYSA-N
XLogP2.47
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazol-4-yl]methanamine
CID 82196954
[5-cyclopropyl-1-(4-ethylphenyl)triazol-4-yl]methanamine
CID 82198454
5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid
CID 94935925
[5-cyclobutyl-1-(3,4-dimethoxyphenyl)triazol-4-yl]methanamine
CID 82199564
2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid
CID 82195563
[5-cyclohexyl-1-(4-methoxyphenyl)triazol-4-yl]methanol
CID 82196201
[5-cyclopropyl-1-(4-ethoxyphenyl)triazol-4-yl]methanamine
CID 82196033
2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid
CID 94935933
3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid
CID 82197319
[1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine
CID 82197772
[5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine
CID 82200099
4-[4-[cyclohexyl(methyl)carbamoyl]-5-cyclopropylpyrazol-1-yl]benzoic acid
CID 25005941

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid (CID 82200012) is 4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid is NCc1nnn(-c2ccc(C(=O)O)cc2)c1C1CCCCC1.
What is the InChIKey of 4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid?
The InChIKey is KOIQXCUQPQUPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c17-10-14-15(11-4-2-1-3-5-11)20(19-18-14)13-8-6-12(7-9-13)16(21)22/h6-9,11H,1-5,10,17H2,(H,21,22).
What are the key properties of 4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid?
4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid has a molecular weight of 300.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid is sourced from PubChem (CID 82200012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).