1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde

C11H10ClN3O — CID 82196367

IUPAC1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde
SMILESCc1c(Cl)cccc1-n1nnc(C=O)c1C
InChIInChI=1S/C11H10ClN3O/c1-7-9(12)4-3-5-11(7)15-8(2)10(6-16)13-14-15/h3-6H,1-2H3
InChIKeyXIHQHYOYSOGZED-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.35
Rot. Bonds2

About 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde

1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde (PubChem CID 82196367) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde
PubChem CID82196367
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde
SMILESCc1c(Cl)cccc1-n1nnc(C=O)c1C
InChIInChI=1S/C11H10ClN3O/c1-7-9(12)4-3-5-11(7)15-8(2)10(6-16)13-14-15/h3-6H,1-2H3
InChIKeyXIHQHYOYSOGZED-UHFFFAOYSA-N
XLogP2.35
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde
CID 82195057
1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671078
1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671235
2-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671444
1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde
CID 94938900
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315
5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid
CID 82298279
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
CID 82203377
1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde
CID 94937669
1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617551
1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid
CID 82201401
1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde
CID 82197751

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde (CID 82196367) is 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde is Cc1c(Cl)cccc1-n1nnc(C=O)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde?
The InChIKey is XIHQHYOYSOGZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-7-9(12)4-3-5-11(7)15-8(2)10(6-16)13-14-15/h3-6H,1-2H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde?
1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde has a molecular weight of 235.67 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde is sourced from PubChem (CID 82196367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).