4-(5-iodo-2H-triazol-4-yl)aniline

C8H7IN4 — CID 149362791

IUPAC4-(5-iodo-2H-triazol-4-yl)aniline
SMILESNc1ccc(-c2n[nH]nc2I)cc1
InChIInChI=1S/C8H7IN4/c9-8-7(11-13-12-8)5-1-3-6(10)4-2-5/h1-4H,10H2,(H,11,12,13)
InChIKeyYIFWGOPJSOCDRZ-UHFFFAOYSA-N
MW286.08 g/mol
LogP1.66
Rot. Bonds1

About 4-(5-iodo-2H-triazol-4-yl)aniline

4-(5-iodo-2H-triazol-4-yl)aniline (PubChem CID 149362791) has the molecular formula C8H7IN4 and a molecular weight of 286.08 g/mol. Its IUPAC name is 4-(5-iodo-2H-triazol-4-yl)aniline.

Molecular Properties

Compound Name4-(5-iodo-2H-triazol-4-yl)aniline
PubChem CID149362791
Molecular FormulaC8H7IN4
Molecular Weight286.08 g/mol
Exact Mass285.97
IUPAC Name4-(5-iodo-2H-triazol-4-yl)aniline
SMILESNc1ccc(-c2n[nH]nc2I)cc1
InChIInChI=1S/C8H7IN4/c9-8-7(11-13-12-8)5-1-3-6(10)4-2-5/h1-4H,10H2,(H,11,12,13)
InChIKeyYIFWGOPJSOCDRZ-UHFFFAOYSA-N
XLogP1.66
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.08
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-iodo-2H-triazol-4-yl)aniline?
The IUPAC name of 4-(5-iodo-2H-triazol-4-yl)aniline (CID 149362791) is 4-(5-iodo-2H-triazol-4-yl)aniline.
What is the SMILES notation for 4-(5-iodo-2H-triazol-4-yl)aniline?
The canonical SMILES for 4-(5-iodo-2H-triazol-4-yl)aniline is Nc1ccc(-c2n[nH]nc2I)cc1.
What is the InChIKey of 4-(5-iodo-2H-triazol-4-yl)aniline?
The InChIKey is YIFWGOPJSOCDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN4/c9-8-7(11-13-12-8)5-1-3-6(10)4-2-5/h1-4H,10H2,(H,11,12,13).
What are the key properties of 4-(5-iodo-2H-triazol-4-yl)aniline?
4-(5-iodo-2H-triazol-4-yl)aniline has a molecular weight of 286.08 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-iodo-2H-triazol-4-yl)aniline is sourced from PubChem (CID 149362791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).