4-N-benzyl-2-phenyl-1-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,4-diamine

C23H23N5 — CID 156563628

IUPAC4-N-benzyl-2-phenyl-1-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,4-diamine
SMILESc1ccc(CNc2ccc(NCCn3cncn3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H23N5/c1-3-7-19(8-4-1)16-26-21-11-12-23(25-13-14-28-18-24-17-27-28)22(15-21)20-9-5-2-6-10-20/h1-12,15,17-18,25-26H,13-14,16H2
InChIKeyZMMYKLBQZUNHSX-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.67
Rot. Bonds8

About 4-N-benzyl-2-phenyl-1-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,4-diamine

4-N-benzyl-2-phenyl-1-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,4-diamine (PubChem CID 156563628) has the molecular formula C23H23N5 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-N-benzyl-2-phenyl-1-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-phenyl-1-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,4-diamine
PubChem CID156563628
Molecular FormulaC23H23N5
Molecular Weight369.47 g/mol
Exact Mass369.20
IUPAC Name4-N-benzyl-2-phenyl-1-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,4-diamine
SMILESc1ccc(CNc2ccc(NCCn3cncn3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H23N5/c1-3-7-19(8-4-1)16-26-21-11-12-23(25-13-14-28-18-24-17-27-28)22(15-21)20-9-5-2-6-10-20/h1-12,15,17-18,25-26H,13-14,16H2
InChIKeyZMMYKLBQZUNHSX-UHFFFAOYSA-N
XLogP4.67
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine
CID 156868282
2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
CID 62562957
3-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
CID 62564168
4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,3-diamine
CID 156563653
4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
CID 62562427
2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
CID 117059008
N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866352
N-[(3-fluorophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673353
N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673352
5-N-[2-(1,2,4-triazol-1-yl)ethyl]-2-N-(2,2,2-trifluoro-1-phenylethyl)pyridine-2,5-diamine
CID 156563600
N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673355
N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine
CID 115595738

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-phenyl-1-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,4-diamine?
The IUPAC name of 4-N-benzyl-2-phenyl-1-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,4-diamine (CID 156563628) is 4-N-benzyl-2-phenyl-1-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-phenyl-1-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-benzyl-2-phenyl-1-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,4-diamine is c1ccc(CNc2ccc(NCCn3cncn3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 4-N-benzyl-2-phenyl-1-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,4-diamine?
The InChIKey is ZMMYKLBQZUNHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5/c1-3-7-19(8-4-1)16-26-21-11-12-23(25-13-14-28-18-24-17-27-28)22(15-21)20-9-5-2-6-10-20/h1-12,15,17-18,25-26H,13-14,16H2.
What are the key properties of 4-N-benzyl-2-phenyl-1-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,4-diamine?
4-N-benzyl-2-phenyl-1-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,4-diamine has a molecular weight of 369.47 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-phenyl-1-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,4-diamine is sourced from PubChem (CID 156563628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).