5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline

C14H11ClN4 — CID 62710247

IUPAC5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline
SMILESNc1cc(Cl)ccc1-c1nncn1-c1ccccc1
InChIInChI=1S/C14H11ClN4/c15-10-6-7-12(13(16)8-10)14-18-17-9-19(14)11-4-2-1-3-5-11/h1-9H,16H2
InChIKeyBAXRDXUEVWYVCS-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.17
Rot. Bonds2

About 5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline

5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline (PubChem CID 62710247) has the molecular formula C14H11ClN4 and a molecular weight of 270.72 g/mol. Its IUPAC name is 5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline
PubChem CID62710247
Molecular FormulaC14H11ClN4
Molecular Weight270.72 g/mol
Exact Mass270.07
IUPAC Name5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline
SMILESNc1cc(Cl)ccc1-c1nncn1-c1ccccc1
InChIInChI=1S/C14H11ClN4/c15-10-6-7-12(13(16)8-10)14-18-17-9-19(14)11-4-2-1-3-5-11/h1-9H,16H2
InChIKeyBAXRDXUEVWYVCS-UHFFFAOYSA-N
XLogP3.17
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.17
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 5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline (CID 62710247) is 5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline is Nc1cc(Cl)ccc1-c1nncn1-c1ccccc1.
What is the InChIKey of 5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is BAXRDXUEVWYVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4/c15-10-6-7-12(13(16)8-10)14-18-17-9-19(14)11-4-2-1-3-5-11/h1-9H,16H2.
What are the key properties of 5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline?
5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 270.72 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 62710247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).