1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde

C15H16ClN3O2 — CID 94937951

IUPAC1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde
SMILESCOc1cc(Cl)c(C)cc1-n1nnc(C=O)c1C1CCC1
InChIInChI=1S/C15H16ClN3O2/c1-9-6-13(14(21-2)7-11(9)16)19-15(10-4-3-5-10)12(8-20)17-18-19/h6-8,10H,3-5H2,1-2H3
InChIKeyGKSFIRVQELPAMI-UHFFFAOYSA-N
MW305.77 g/mol
LogP3.32
Rot. Bonds4

About 1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde

1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde (PubChem CID 94937951) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde
PubChem CID94937951
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde
SMILESCOc1cc(Cl)c(C)cc1-n1nnc(C=O)c1C1CCC1
InChIInChI=1S/C15H16ClN3O2/c1-9-6-13(14(21-2)7-11(9)16)19-15(10-4-3-5-10)12(8-20)17-18-19/h6-8,10H,3-5H2,1-2H3
InChIKeyGKSFIRVQELPAMI-UHFFFAOYSA-N
XLogP3.32
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
CID 82197907
5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
CID 94938164
1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde
CID 82195213
5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82196251
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82196547
1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82197895
1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82197593
[1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine
CID 82197582
[1-(4-chloro-2-methoxy-5-methylphenyl)-5-propan-2-yltriazol-4-yl]methanol
CID 82197569
N-[[1-(4-chloro-2-methoxy-5-methylphenyl)tetrazol-5-yl]methyl]ethanamine
CID 62736292
[1-(4-chloro-2-methoxy-5-methylphenyl)-5-propyltriazol-4-yl]methanol
CID 82197565
4-(4-chloro-2-methoxy-5-methylphenyl)-1,2,4-triazole
CID 50983973

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde?
The IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde (CID 94937951) is 1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde is COc1cc(Cl)c(C)cc1-n1nnc(C=O)c1C1CCC1.
What is the InChIKey of 1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde?
The InChIKey is GKSFIRVQELPAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-9-6-13(14(21-2)7-11(9)16)19-15(10-4-3-5-10)12(8-20)17-18-19/h6-8,10H,3-5H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde?
1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde has a molecular weight of 305.77 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde is sourced from PubChem (CID 94937951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).