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

C17H18N4 — CID 80549040

IUPAC4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]aniline
SMILESCC(C)(c1ccc(N)cc1)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H18N4/c1-17(2,13-8-10-14(18)11-9-13)16-19-15(20-21-16)12-6-4-3-5-7-12/h3-11H,18H2,1-2H3,(H,19,20,21)
InChIKeyVEXZQKVJSPCOER-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.38
Rot. Bonds3

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

4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]aniline (PubChem CID 80549040) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]aniline.

Molecular Properties

Compound Name4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]aniline
PubChem CID80549040
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]aniline
SMILESCC(C)(c1ccc(N)cc1)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H18N4/c1-17(2,13-8-10-14(18)11-9-13)16-19-15(20-21-16)12-6-4-3-5-7-12/h3-11H,18H2,1-2H3,(H,19,20,21)
InChIKeyVEXZQKVJSPCOER-UHFFFAOYSA-N
XLogP3.38
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.38
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-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]aniline?
The IUPAC name of 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]aniline (CID 80549040) is 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]aniline.
What is the SMILES notation for 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]aniline?
The canonical SMILES for 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]aniline is CC(C)(c1ccc(N)cc1)c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]aniline?
The InChIKey is VEXZQKVJSPCOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-17(2,13-8-10-14(18)11-9-13)16-19-15(20-21-16)12-6-4-3-5-7-12/h3-11H,18H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]aniline?
4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]aniline has a molecular weight of 278.36 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]aniline is sourced from PubChem (CID 80549040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).