2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid

C17H19N3O3 — CID 94935933

IUPAC2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid
SMILESO=Cc1nnn(-c2ccc(CC(=O)O)cc2)c1C1CCCCC1
InChIInChI=1S/C17H19N3O3/c21-11-15-17(13-4-2-1-3-5-13)20(19-18-15)14-8-6-12(7-9-14)10-16(22)23/h6-9,11,13H,1-5,10H2,(H,22,23)
InChIKeyOYMGEOJNWNIKPF-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.75
Rot. Bonds5

About 2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid

2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid (PubChem CID 94935933) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid
PubChem CID94935933
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid
SMILESO=Cc1nnn(-c2ccc(CC(=O)O)cc2)c1C1CCCCC1
InChIInChI=1S/C17H19N3O3/c21-11-15-17(13-4-2-1-3-5-13)20(19-18-15)14-8-6-12(7-9-14)10-16(22)23/h6-9,11,13H,1-5,10H2,(H,22,23)
InChIKeyOYMGEOJNWNIKPF-UHFFFAOYSA-N
XLogP2.75
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde
CID 82196917
5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82196251
5-cyclobutyl-1-[4-(dimethylamino)phenyl]triazole-4-carbaldehyde
CID 82199682
1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde
CID 82200474
4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid
CID 82200012
2-(4-cycloheptylphenyl)acetic acid
CID 21484425
2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid
CID 82195563
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82196547
1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde
CID 82195213
5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
CID 94938164
2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid
CID 82195554
5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220913

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid (CID 94935933) is 2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid is O=Cc1nnn(-c2ccc(CC(=O)O)cc2)c1C1CCCCC1.
What is the InChIKey of 2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid?
The InChIKey is OYMGEOJNWNIKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-11-15-17(13-4-2-1-3-5-13)20(19-18-15)14-8-6-12(7-9-14)10-16(22)23/h6-9,11,13H,1-5,10H2,(H,22,23).
What are the key properties of 2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid?
2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid has a molecular weight of 313.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid is sourced from PubChem (CID 94935933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).