1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde

C10H7Cl2N3O — CID 104728558

IUPAC1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde
SMILESCc1cc(Cl)c(-n2cc(C=O)nn2)cc1Cl
InChIInChI=1S/C10H7Cl2N3O/c1-6-2-9(12)10(3-8(6)11)15-4-7(5-16)13-14-15/h2-5H,1H3
InChIKeyKIRALVFNJPXWFQ-UHFFFAOYSA-N
MW256.09 g/mol
LogP2.70
Rot. Bonds2

About 1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde

1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde (PubChem CID 104728558) has the molecular formula C10H7Cl2N3O and a molecular weight of 256.09 g/mol. Its IUPAC name is 1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde
PubChem CID104728558
Molecular FormulaC10H7Cl2N3O
Molecular Weight256.09 g/mol
Exact Mass255.00
IUPAC Name1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde
SMILESCc1cc(Cl)c(-n2cc(C=O)nn2)cc1Cl
InChIInChI=1S/C10H7Cl2N3O/c1-6-2-9(12)10(3-8(6)11)15-4-7(5-16)13-14-15/h2-5H,1H3
InChIKeyKIRALVFNJPXWFQ-UHFFFAOYSA-N
XLogP2.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 52.70
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-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde (CID 104728558) is 1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde is Cc1cc(Cl)c(-n2cc(C=O)nn2)cc1Cl.
What is the InChIKey of 1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde?
The InChIKey is KIRALVFNJPXWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O/c1-6-2-9(12)10(3-8(6)11)15-4-7(5-16)13-14-15/h2-5H,1H3.
What are the key properties of 1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde?
1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde has a molecular weight of 256.09 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 104728558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).