4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline

C16H15IN4 — CID 16736645

IUPAC4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cn(-c3ccc(I)cc3)nn2)cc1
InChIInChI=1S/C16H15IN4/c1-20(2)14-7-3-12(4-8-14)16-11-21(19-18-16)15-9-5-13(17)6-10-15/h3-11H,1-2H3
InChIKeyCYZPPNNYNROOSN-UHFFFAOYSA-N
MW390.23 g/mol
LogP3.60
Rot. Bonds3

About 4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline

4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline (PubChem CID 16736645) has the molecular formula C16H15IN4 and a molecular weight of 390.23 g/mol. Its IUPAC name is 4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline
PubChem CID16736645
Molecular FormulaC16H15IN4
Molecular Weight390.23 g/mol
Exact Mass390.03
IUPAC Name4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cn(-c3ccc(I)cc3)nn2)cc1
InChIInChI=1S/C16H15IN4/c1-20(2)14-7-3-12(4-8-14)16-11-21(19-18-16)15-9-5-13(17)6-10-15/h3-11H,1-2H3
InChIKeyCYZPPNNYNROOSN-UHFFFAOYSA-N
XLogP3.60
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline (CID 16736645) is 4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2cn(-c3ccc(I)cc3)nn2)cc1.
What is the InChIKey of 4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline?
The InChIKey is CYZPPNNYNROOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN4/c1-20(2)14-7-3-12(4-8-14)16-11-21(19-18-16)15-9-5-13(17)6-10-15/h3-11H,1-2H3.
What are the key properties of 4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline?
4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline has a molecular weight of 390.23 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline is sourced from PubChem (CID 16736645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).