1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde

C11H10ClN3O — CID 82203377

IUPAC1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
SMILESCc1c(C=O)nnn1Cc1ccccc1Cl
InChIInChI=1S/C11H10ClN3O/c1-8-11(7-16)13-14-15(8)6-9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3
InChIKeyQHNHLQGQRTXDHL-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.10
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde

1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde (PubChem CID 82203377) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
PubChem CID82203377
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
SMILESCc1c(C=O)nnn1Cc1ccccc1Cl
InChIInChI=1S/C11H10ClN3O/c1-8-11(7-16)13-14-15(8)6-9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3
InChIKeyQHNHLQGQRTXDHL-UHFFFAOYSA-N
XLogP2.10
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.10
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

5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde
CID 94943609
[1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl]methanol
CID 82203375
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride
CID 70416921
[1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate
CID 70516745
1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde
CID 82195057
1-benzyl-5-chlorotriazole-4-carbaldehyde
CID 13413902
1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride
CID 70416302
1-[(2-chlorophenyl)methyl]-5-methylpyrazol-4-amine
CID 63276674
1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde
CID 82196367
1-[(2-chlorophenyl)methyl]-5-ethyltriazol-4-amine
CID 79542823
ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
CID 103109438
[1-[(2-chlorophenyl)methyl]-5-(methoxymethyl)triazol-4-yl]methanol
CID 82203421

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde (CID 82203377) is 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde is Cc1c(C=O)nnn1Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde?
The InChIKey is QHNHLQGQRTXDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-8-11(7-16)13-14-15(8)6-9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde?
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde has a molecular weight of 235.67 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde is sourced from PubChem (CID 82203377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).