N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine

C16H14Cl2N4O — CID 685262

IUPACN-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine
SMILESClc1cccc(Cl)c1COc1ccccc1CNn1cnnc1
InChIInChI=1S/C16H14Cl2N4O/c17-14-5-3-6-15(18)13(14)9-23-16-7-2-1-4-12(16)8-21-22-10-19-20-11-22/h1-7,10-11,21H,8-9H2
InChIKeyIIOQPOIDDJEGIR-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.91
Rot. Bonds6

About N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine

N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine (PubChem CID 685262) has the molecular formula C16H14Cl2N4O and a molecular weight of 349.22 g/mol. Its IUPAC name is N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine
PubChem CID685262
Molecular FormulaC16H14Cl2N4O
Molecular Weight349.22 g/mol
Exact Mass348.05
IUPAC NameN-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine
SMILESClc1cccc(Cl)c1COc1ccccc1CNn1cnnc1
InChIInChI=1S/C16H14Cl2N4O/c17-14-5-3-6-15(18)13(14)9-23-16-7-2-1-4-12(16)8-21-22-10-19-20-11-22/h1-7,10-11,21H,8-9H2
InChIKeyIIOQPOIDDJEGIR-UHFFFAOYSA-N
XLogP3.91
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[(2-chloro-6-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 2806094
N-(2-ethoxybenzyl)-4H-1,2,4-triazol-4-amine
CID 2193446
[2-(2-Chloro-benzyloxy)-3-ethoxy-benzyl]-[1,2,4]triazol-4-yl-amine
CID 1087687
N-[3-(benzyloxy)benzyl]-4H-1,2,4-triazol-4-amine
CID 755964
N-[4-(benzyloxy)benzyl]-4H-1,2,4-triazol-4-amine
CID 891987
N-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine
CID 155553350
N-{2-[(2-chlorobenzyl)oxy]-3-methoxybenzyl}-4H-1,2,4-triazol-3-amine
CID 6492060
3-N-[[2-chloro-6-(2-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297747
N-(5-chloro-2-ethoxybenzyl)-N-(1H-1,2,4-triazol-3-yl)amine
CID 6492066
N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 122191299
N-[[5-chloro-2-(2-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 122191300
N-{4-[(2-chloro-4-fluorobenzyl)oxy]-3-methoxybenzyl}-4H-1,2,4-triazol-4-amine
CID 4725517

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine (CID 685262) is N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine is Clc1cccc(Cl)c1COc1ccccc1CNn1cnnc1.
What is the InChIKey of N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine?
The InChIKey is IIOQPOIDDJEGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O/c17-14-5-3-6-15(18)13(14)9-23-16-7-2-1-4-12(16)8-21-22-10-19-20-11-22/h1-7,10-11,21H,8-9H2.
What are the key properties of N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine?
N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine has a molecular weight of 349.22 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 685262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).