4-[1-(4-iodophenyl)triazol-4-yl]-N-methylaniline

C15H13IN4 — CID 16736644

IUPAC4-[1-(4-iodophenyl)triazol-4-yl]-N-methylaniline
SMILESCNc1ccc(-c2cn(-c3ccc(I)cc3)nn2)cc1
InChIInChI=1S/C15H13IN4/c1-17-13-6-2-11(3-7-13)15-10-20(19-18-15)14-8-4-12(16)5-9-14/h2-10,17H,1H3
InChIKeyIOKFQOKMKXKIFI-UHFFFAOYSA-N
MW376.20 g/mol
LogP3.58
Rot. Bonds3

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

4-[1-(4-iodophenyl)triazol-4-yl]-N-methylaniline (PubChem CID 16736644) has the molecular formula C15H13IN4 and a molecular weight of 376.20 g/mol. Its IUPAC name is 4-[1-(4-iodophenyl)triazol-4-yl]-N-methylaniline.

Molecular Properties

Compound Name4-[1-(4-iodophenyl)triazol-4-yl]-N-methylaniline
PubChem CID16736644
Molecular FormulaC15H13IN4
Molecular Weight376.20 g/mol
Exact Mass376.02
IUPAC Name4-[1-(4-iodophenyl)triazol-4-yl]-N-methylaniline
SMILESCNc1ccc(-c2cn(-c3ccc(I)cc3)nn2)cc1
InChIInChI=1S/C15H13IN4/c1-17-13-6-2-11(3-7-13)15-10-20(19-18-15)14-8-4-12(16)5-9-14/h2-10,17H,1H3
InChIKeyIOKFQOKMKXKIFI-UHFFFAOYSA-N
XLogP3.58
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 53.58
H-Bond Donors ≤ 51
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-methylaniline?
The IUPAC name of 4-[1-(4-iodophenyl)triazol-4-yl]-N-methylaniline (CID 16736644) is 4-[1-(4-iodophenyl)triazol-4-yl]-N-methylaniline.
What is the SMILES notation for 4-[1-(4-iodophenyl)triazol-4-yl]-N-methylaniline?
The canonical SMILES for 4-[1-(4-iodophenyl)triazol-4-yl]-N-methylaniline is CNc1ccc(-c2cn(-c3ccc(I)cc3)nn2)cc1.
What is the InChIKey of 4-[1-(4-iodophenyl)triazol-4-yl]-N-methylaniline?
The InChIKey is IOKFQOKMKXKIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN4/c1-17-13-6-2-11(3-7-13)15-10-20(19-18-15)14-8-4-12(16)5-9-14/h2-10,17H,1H3.
What are the key properties of 4-[1-(4-iodophenyl)triazol-4-yl]-N-methylaniline?
4-[1-(4-iodophenyl)triazol-4-yl]-N-methylaniline has a molecular weight of 376.20 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 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-methylaniline is sourced from PubChem (CID 16736644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).