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

C11H10ClN3O — CID 82203300

IUPAC1-[(4-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
SMILESCc1c(C=O)nnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O/c1-8-11(7-16)13-14-15(8)6-9-2-4-10(12)5-3-9/h2-5,7H,6H2,1H3
InChIKeyCMQGJKZAXAYXCE-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.10
Rot. Bonds3

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

1-[(4-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde (PubChem CID 82203300) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
PubChem CID82203300
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name1-[(4-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
SMILESCc1c(C=O)nnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O/c1-8-11(7-16)13-14-15(8)6-9-2-4-10(12)5-3-9/h2-5,7H,6H2,1H3
InChIKeyCMQGJKZAXAYXCE-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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde (CID 82203300) is 1-[(4-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde is Cc1c(C=O)nnn1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde?
The InChIKey is CMQGJKZAXAYXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-8-11(7-16)13-14-15(8)6-9-2-4-10(12)5-3-9/h2-5,7H,6H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde?
1-[(4-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-[(4-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde is sourced from PubChem (CID 82203300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).