1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde

C16H18ClN3O — CID 82195213

IUPAC1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde
SMILESCc1cc(Cl)ccc1-n1nnc(C=O)c1C1CCCCC1
InChIInChI=1S/C16H18ClN3O/c1-11-9-13(17)7-8-15(11)20-16(14(10-21)18-19-20)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3
InChIKeyJNSCHRXCFIVBDO-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.09
Rot. Bonds3

About 1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde

1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde (PubChem CID 82195213) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde
PubChem CID82195213
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde
SMILESCc1cc(Cl)ccc1-n1nnc(C=O)c1C1CCCCC1
InChIInChI=1S/C16H18ClN3O/c1-11-9-13(17)7-8-15(11)20-16(14(10-21)18-19-20)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3
InChIKeyJNSCHRXCFIVBDO-UHFFFAOYSA-N
XLogP4.09
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde (CID 82195213) is 1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde is Cc1cc(Cl)ccc1-n1nnc(C=O)c1C1CCCCC1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde?
The InChIKey is JNSCHRXCFIVBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-11-9-13(17)7-8-15(11)20-16(14(10-21)18-19-20)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde?
1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde has a molecular weight of 303.79 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde is sourced from PubChem (CID 82195213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).