2,4-dichloro-5-(triazol-2-yl)aniline

C8H6Cl2N4 — CID 90104484

IUPAC2,4-dichloro-5-(triazol-2-yl)aniline
SMILESNc1cc(-n2nccn2)c(Cl)cc1Cl
InChIInChI=1S/C8H6Cl2N4/c9-5-3-6(10)8(4-7(5)11)14-12-1-2-13-14/h1-4H,11H2
InChIKeyRLWRUDSZMSQUOK-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.16
Rot. Bonds1

About 2,4-dichloro-5-(triazol-2-yl)aniline

2,4-dichloro-5-(triazol-2-yl)aniline (PubChem CID 90104484) has the molecular formula C8H6Cl2N4 and a molecular weight of 229.07 g/mol. Its IUPAC name is 2,4-dichloro-5-(triazol-2-yl)aniline.

Molecular Properties

Compound Name2,4-dichloro-5-(triazol-2-yl)aniline
PubChem CID90104484
Molecular FormulaC8H6Cl2N4
Molecular Weight229.07 g/mol
Exact Mass228.00
IUPAC Name2,4-dichloro-5-(triazol-2-yl)aniline
SMILESNc1cc(-n2nccn2)c(Cl)cc1Cl
InChIInChI=1S/C8H6Cl2N4/c9-5-3-6(10)8(4-7(5)11)14-12-1-2-13-14/h1-4H,11H2
InChIKeyRLWRUDSZMSQUOK-UHFFFAOYSA-N
XLogP2.16
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(triazol-2-yl)aniline?
The IUPAC name of 2,4-dichloro-5-(triazol-2-yl)aniline (CID 90104484) is 2,4-dichloro-5-(triazol-2-yl)aniline.
What is the SMILES notation for 2,4-dichloro-5-(triazol-2-yl)aniline?
The canonical SMILES for 2,4-dichloro-5-(triazol-2-yl)aniline is Nc1cc(-n2nccn2)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-(triazol-2-yl)aniline?
The InChIKey is RLWRUDSZMSQUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N4/c9-5-3-6(10)8(4-7(5)11)14-12-1-2-13-14/h1-4H,11H2.
What are the key properties of 2,4-dichloro-5-(triazol-2-yl)aniline?
2,4-dichloro-5-(triazol-2-yl)aniline has a molecular weight of 229.07 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(triazol-2-yl)aniline is sourced from PubChem (CID 90104484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).