4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline

C16H16N4 — CID 82568521

IUPAC4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2n[nH]c(CCc3ccccc3)n2)cc1
InChIInChI=1S/C16H16N4/c17-14-9-7-13(8-10-14)16-18-15(19-20-16)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11,17H2,(H,18,19,20)
InChIKeyPLGXZEAIABQIIA-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.84
Rot. Bonds4

About 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline

4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82568521) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82568521
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2n[nH]c(CCc3ccccc3)n2)cc1
InChIInChI=1S/C16H16N4/c17-14-9-7-13(8-10-14)16-18-15(19-20-16)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11,17H2,(H,18,19,20)
InChIKeyPLGXZEAIABQIIA-UHFFFAOYSA-N
XLogP2.84
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline (CID 82568521) is 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline is Nc1ccc(-c2n[nH]c(CCc3ccccc3)n2)cc1.
What is the InChIKey of 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is PLGXZEAIABQIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c17-14-9-7-13(8-10-14)16-18-15(19-20-16)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11,17H2,(H,18,19,20).
What are the key properties of 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline?
4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 264.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82568521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).