4-[1-(4-phenyl-1,2,4-triazol-3-yl)cyclopropyl]aniline

C17H16N4 — CID 115914195

IUPAC4-[1-(4-phenyl-1,2,4-triazol-3-yl)cyclopropyl]aniline
SMILESNc1ccc(C2(c3nncn3-c3ccccc3)CC2)cc1
InChIInChI=1S/C17H16N4/c18-14-8-6-13(7-9-14)17(10-11-17)16-20-19-12-21(16)15-4-2-1-3-5-15/h1-9,12H,10-11,18H2
InChIKeyQOXCYUABXVYNGD-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.93
Rot. Bonds3

About 4-[1-(4-phenyl-1,2,4-triazol-3-yl)cyclopropyl]aniline

4-[1-(4-phenyl-1,2,4-triazol-3-yl)cyclopropyl]aniline (PubChem CID 115914195) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[1-(4-phenyl-1,2,4-triazol-3-yl)cyclopropyl]aniline.

Molecular Properties

Compound Name4-[1-(4-phenyl-1,2,4-triazol-3-yl)cyclopropyl]aniline
PubChem CID115914195
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name4-[1-(4-phenyl-1,2,4-triazol-3-yl)cyclopropyl]aniline
SMILESNc1ccc(C2(c3nncn3-c3ccccc3)CC2)cc1
InChIInChI=1S/C17H16N4/c18-14-8-6-13(7-9-14)17(10-11-17)16-20-19-12-21(16)15-4-2-1-3-5-15/h1-9,12H,10-11,18H2
InChIKeyQOXCYUABXVYNGD-UHFFFAOYSA-N
XLogP2.93
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.93
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 4-[1-(4-phenyl-1,2,4-triazol-3-yl)cyclopropyl]aniline?
The IUPAC name of 4-[1-(4-phenyl-1,2,4-triazol-3-yl)cyclopropyl]aniline (CID 115914195) is 4-[1-(4-phenyl-1,2,4-triazol-3-yl)cyclopropyl]aniline.
What is the SMILES notation for 4-[1-(4-phenyl-1,2,4-triazol-3-yl)cyclopropyl]aniline?
The canonical SMILES for 4-[1-(4-phenyl-1,2,4-triazol-3-yl)cyclopropyl]aniline is Nc1ccc(C2(c3nncn3-c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[1-(4-phenyl-1,2,4-triazol-3-yl)cyclopropyl]aniline?
The InChIKey is QOXCYUABXVYNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c18-14-8-6-13(7-9-14)17(10-11-17)16-20-19-12-21(16)15-4-2-1-3-5-15/h1-9,12H,10-11,18H2.
What are the key properties of 4-[1-(4-phenyl-1,2,4-triazol-3-yl)cyclopropyl]aniline?
4-[1-(4-phenyl-1,2,4-triazol-3-yl)cyclopropyl]aniline has a molecular weight of 276.34 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-phenyl-1,2,4-triazol-3-yl)cyclopropyl]aniline is sourced from PubChem (CID 115914195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).