1-(3-iodophenyl)-4-(3-nitrophenyl)triazole

C14H9IN4O2 — CID 122190591

IUPAC1-(3-iodophenyl)-4-(3-nitrophenyl)triazole
SMILESO=[N+]([O-])c1cccc(-c2cn(-c3cccc(I)c3)nn2)c1
InChIInChI=1S/C14H9IN4O2/c15-11-4-2-5-12(8-11)18-9-14(16-17-18)10-3-1-6-13(7-10)19(20)21/h1-9H
InChIKeyLSVWEYNSNZJEGB-UHFFFAOYSA-N
MW392.16 g/mol
LogP3.45
Rot. Bonds3

About 1-(3-iodophenyl)-4-(3-nitrophenyl)triazole

1-(3-iodophenyl)-4-(3-nitrophenyl)triazole (PubChem CID 122190591) has the molecular formula C14H9IN4O2 and a molecular weight of 392.16 g/mol. Its IUPAC name is 1-(3-iodophenyl)-4-(3-nitrophenyl)triazole.

Molecular Properties

Compound Name1-(3-iodophenyl)-4-(3-nitrophenyl)triazole
PubChem CID122190591
Molecular FormulaC14H9IN4O2
Molecular Weight392.16 g/mol
Exact Mass391.98
IUPAC Name1-(3-iodophenyl)-4-(3-nitrophenyl)triazole
SMILESO=[N+]([O-])c1cccc(-c2cn(-c3cccc(I)c3)nn2)c1
InChIInChI=1S/C14H9IN4O2/c15-11-4-2-5-12(8-11)18-9-14(16-17-18)10-3-1-6-13(7-10)19(20)21/h1-9H
InChIKeyLSVWEYNSNZJEGB-UHFFFAOYSA-N
XLogP3.45
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.16
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3-iodophenyl)-4-(3-nitrophenyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)-4-(3-nitrophenyl)triazole?
The IUPAC name of 1-(3-iodophenyl)-4-(3-nitrophenyl)triazole (CID 122190591) is 1-(3-iodophenyl)-4-(3-nitrophenyl)triazole.
What is the SMILES notation for 1-(3-iodophenyl)-4-(3-nitrophenyl)triazole?
The canonical SMILES for 1-(3-iodophenyl)-4-(3-nitrophenyl)triazole is O=[N+]([O-])c1cccc(-c2cn(-c3cccc(I)c3)nn2)c1.
What is the InChIKey of 1-(3-iodophenyl)-4-(3-nitrophenyl)triazole?
The InChIKey is LSVWEYNSNZJEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9IN4O2/c15-11-4-2-5-12(8-11)18-9-14(16-17-18)10-3-1-6-13(7-10)19(20)21/h1-9H.
What are the key properties of 1-(3-iodophenyl)-4-(3-nitrophenyl)triazole?
1-(3-iodophenyl)-4-(3-nitrophenyl)triazole has a molecular weight of 392.16 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)-4-(3-nitrophenyl)triazole is sourced from PubChem (CID 122190591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).