1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde

C10H8IN3O — CID 94937669

IUPAC1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde
SMILESCc1c(C=O)nnn1-c1ccc(I)cc1
InChIInChI=1S/C10H8IN3O/c1-7-10(6-15)12-13-14(7)9-4-2-8(11)3-5-9/h2-6H,1H3
InChIKeyCTTWLNJFCNCATH-UHFFFAOYSA-N
MW313.10 g/mol
LogP1.99
Rot. Bonds2

About 1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde

1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde (PubChem CID 94937669) has the molecular formula C10H8IN3O and a molecular weight of 313.10 g/mol. Its IUPAC name is 1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde
PubChem CID94937669
Molecular FormulaC10H8IN3O
Molecular Weight313.10 g/mol
Exact Mass312.97
IUPAC Name1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde
SMILESCc1c(C=O)nnn1-c1ccc(I)cc1
InChIInChI=1S/C10H8IN3O/c1-7-10(6-15)12-13-14(7)9-4-2-8(11)3-5-9/h2-6H,1H3
InChIKeyCTTWLNJFCNCATH-UHFFFAOYSA-N
XLogP1.99
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.10
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde?
The IUPAC name of 1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde (CID 94937669) is 1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde is Cc1c(C=O)nnn1-c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde?
The InChIKey is CTTWLNJFCNCATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8IN3O/c1-7-10(6-15)12-13-14(7)9-4-2-8(11)3-5-9/h2-6H,1H3.
What are the key properties of 1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde?
1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde has a molecular weight of 313.10 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde is sourced from PubChem (CID 94937669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).