N-[(4-tert-butylphenyl)methyl]-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-1-amine

C23H28N4 — CID 44578879

IUPACN-[(4-tert-butylphenyl)methyl]-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-1-amine
SMILESCC(C)(C)c1ccc(CN(CC/C=C/c2ccccc2)n2cncn2)cc1
InChIInChI=1S/C23H28N4/c1-23(2,3)22-14-12-21(13-15-22)17-26(27-19-24-18-25-27)16-8-7-11-20-9-5-4-6-10-20/h4-7,9-15,18-19H,8,16-17H2,1-3H3/b11-7+
InChIKeyYIAWAXWXGXPSJH-YRNVUSSQSA-N
MW360.51 g/mol
LogP4.82
Rot. Bonds7

About N-[(4-tert-butylphenyl)methyl]-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-1-amine

N-[(4-tert-butylphenyl)methyl]-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-1-amine (PubChem CID 44578879) has the molecular formula C23H28N4 and a molecular weight of 360.51 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-1-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-1-amine
PubChem CID44578879
Molecular FormulaC23H28N4
Molecular Weight360.51 g/mol
Exact Mass360.23
IUPAC NameN-[(4-tert-butylphenyl)methyl]-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-1-amine
SMILESCC(C)(C)c1ccc(CN(CC/C=C/c2ccccc2)n2cncn2)cc1
InChIInChI=1S/C23H28N4/c1-23(2,3)22-14-12-21(13-15-22)17-26(27-19-24-18-25-27)16-8-7-11-20-9-5-4-6-10-20/h4-7,9-15,18-19H,8,16-17H2,1-3H3/b11-7+
InChIKeyYIAWAXWXGXPSJH-YRNVUSSQSA-N
XLogP4.82
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-1-amine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-1-amine (CID 44578879) is N-[(4-tert-butylphenyl)methyl]-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-1-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-1-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-1-amine is CC(C)(C)c1ccc(CN(CC/C=C/c2ccccc2)n2cncn2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-1-amine?
The InChIKey is YIAWAXWXGXPSJH-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H28N4/c1-23(2,3)22-14-12-21(13-15-22)17-26(27-19-24-18-25-27)16-8-7-11-20-9-5-4-6-10-20/h4-7,9-15,18-19H,8,16-17H2,1-3H3/b11-7+.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-1-amine?
N-[(4-tert-butylphenyl)methyl]-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-1-amine has a molecular weight of 360.51 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-1-amine is sourced from PubChem (CID 44578879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).