4-iodo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

C9H9IN4 — CID 63111031

IUPAC4-iodo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cc(I)ccc2N)n[nH]1
InChIInChI=1S/C9H9IN4/c1-5-12-9(14-13-5)7-4-6(10)2-3-8(7)11/h2-4H,11H2,1H3,(H,12,13,14)
InChIKeyOHMZLKYALRGTPS-UHFFFAOYSA-N
MW300.10 g/mol
LogP1.97
Rot. Bonds1

About 4-iodo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

4-iodo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 63111031) has the molecular formula C9H9IN4 and a molecular weight of 300.10 g/mol. Its IUPAC name is 4-iodo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-iodo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID63111031
Molecular FormulaC9H9IN4
Molecular Weight300.10 g/mol
Exact Mass299.99
IUPAC Name4-iodo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cc(I)ccc2N)n[nH]1
InChIInChI=1S/C9H9IN4/c1-5-12-9(14-13-5)7-4-6(10)2-3-8(7)11/h2-4H,11H2,1H3,(H,12,13,14)
InChIKeyOHMZLKYALRGTPS-UHFFFAOYSA-N
XLogP1.97
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.10
LogP ≤ 51.97
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-iodo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-iodo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 63111031) is 4-iodo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-iodo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-iodo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is Cc1nc(-c2cc(I)ccc2N)n[nH]1.
What is the InChIKey of 4-iodo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is OHMZLKYALRGTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN4/c1-5-12-9(14-13-5)7-4-6(10)2-3-8(7)11/h2-4H,11H2,1H3,(H,12,13,14).
What are the key properties of 4-iodo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
4-iodo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 300.10 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 63111031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).