N-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine

C21H25ClN4O2 — CID 155553350

IUPACN-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine
SMILESCCC(C)c1ccc(OCCOc2ccc(Cl)cc2CNn2cnnc2)cc1
InChIInChI=1S/C21H25ClN4O2/c1-3-16(2)17-4-7-20(8-5-17)27-10-11-28-21-9-6-19(22)12-18(21)13-25-26-14-23-24-15-26/h4-9,12,14-16,25H,3,10-11,13H2,1-2H3
InChIKeyPFWDYBKULZAMIR-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.65
Rot. Bonds10

About N-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine

N-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine (PubChem CID 155553350) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine
PubChem CID155553350
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC NameN-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine
SMILESCCC(C)c1ccc(OCCOc2ccc(Cl)cc2CNn2cnnc2)cc1
InChIInChI=1S/C21H25ClN4O2/c1-3-16(2)17-4-7-20(8-5-17)27-10-11-28-21-9-6-19(22)12-18(21)13-25-26-14-23-24-15-26/h4-9,12,14-16,25H,3,10-11,13H2,1-2H3
InChIKeyPFWDYBKULZAMIR-UHFFFAOYSA-N
XLogP4.65
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-Chloro-benzyloxy)-3-ethoxy-benzyl]-[1,2,4]triazol-4-yl-amine
CID 1087687
N-{2-[(2,6-dichlorobenzyl)oxy]benzyl}-4H-1,2,4-triazol-4-amine
CID 685262
N-[2-(benzyloxy)-3-ethoxybenzyl]-4H-1,2,4-triazol-4-amine
CID 892189
N-[4-(benzyloxy)-3-chloro-5-methoxybenzyl]-4H-1,2,4-triazol-4-amine
CID 4727316
PqsR/LasR-IN-2
CID 5344958
N-(5-chloro-2-ethoxybenzyl)-N-(1H-1,2,4-triazol-3-yl)amine
CID 6492066
(E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 134138039
N-{4-[(2-chloro-4-fluorobenzyl)oxy]-3-methoxybenzyl}-4H-1,2,4-triazol-4-amine
CID 4725517
N-{4-[(2-chloro-6-fluorobenzyl)oxy]-3-methoxybenzyl}-4H-1,2,4-triazol-4-amine
CID 4725518
N-{5-chloro-2-[(2-fluorobenzyl)oxy]benzyl}-4H-1,2,4-triazol-4-amine
CID 4727403
N-{2-[(3-chlorobenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine
CID 44615842
N-{5-chloro-2-[(4-fluorobenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine
CID 16004202

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine (CID 155553350) is N-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine is CCC(C)c1ccc(OCCOc2ccc(Cl)cc2CNn2cnnc2)cc1.
What is the InChIKey of N-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine?
The InChIKey is PFWDYBKULZAMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-3-16(2)17-4-7-20(8-5-17)27-10-11-28-21-9-6-19(22)12-18(21)13-25-26-14-23-24-15-26/h4-9,12,14-16,25H,3,10-11,13H2,1-2H3.
What are the key properties of N-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine?
N-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine has a molecular weight of 400.91 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 155553350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).