4-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1,2,4-triazole-3,5-diamine

C17H18ClN5O2 — CID 118294544

IUPAC4-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(C)ccc1Oc1cccc(Cl)c1Cn1c(N)nnc1N
InChIInChI=1S/C17H18ClN5O2/c1-10-6-7-14(15(8-10)24-2)25-13-5-3-4-12(18)11(13)9-23-16(19)21-22-17(23)20/h3-8H,9H2,1-2H3,(H2,19,21)(H2,20,22)
InChIKeyARQVRNCFPUPNDN-UHFFFAOYSA-N
MW359.82 g/mol
LogP3.25
Rot. Bonds5

About 4-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1,2,4-triazole-3,5-diamine

4-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1,2,4-triazole-3,5-diamine (PubChem CID 118294544) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 4-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name4-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1,2,4-triazole-3,5-diamine
PubChem CID118294544
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name4-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(C)ccc1Oc1cccc(Cl)c1Cn1c(N)nnc1N
InChIInChI=1S/C17H18ClN5O2/c1-10-6-7-14(15(8-10)24-2)25-13-5-3-4-12(18)11(13)9-23-16(19)21-22-17(23)20/h3-8H,9H2,1-2H3,(H2,19,21)(H2,20,22)
InChIKeyARQVRNCFPUPNDN-UHFFFAOYSA-N
XLogP3.25
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]ethanamine
CID 63815220
1-[(2-chloro-6-methoxyphenyl)methyl]-6-methylbenzimidazol-2-amine
CID 103293052
1-[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]propan-2-amine
CID 63815045
2-chloro-6-(2-methoxy-4-methylphenoxy)benzonitrile
CID 60701774
1,2-dichloro-3-[3-(2-methoxy-4-methylphenoxy)propoxy]benzene
CID 2284407
2-chloro-6-(2-chloro-4-methylphenoxy)aniline
CID 113458741
[2-chloro-6-(2,5-dimethylphenoxy)phenyl]methanamine
CID 28966143
2-[2-chloro-6-(2-methoxyphenoxy)phenyl]ethanamine
CID 55238568
1,2-dichloro-3-[2-(2-methoxy-4-methylphenoxy)ethoxy]benzene
CID 2289149
1-chloro-2-(chloromethyl)-3-(2,5-dimethylphenoxy)benzene
CID 28947175
4-chloro-6-(2-methoxy-4-methylphenoxy)pyrimidin-2-amine
CID 80739225
[4-[3-chloro-2-(hydroxymethyl)phenoxy]-3-methoxyphenyl]methanol
CID 107743505

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 4-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1,2,4-triazole-3,5-diamine (CID 118294544) is 4-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 4-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 4-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1,2,4-triazole-3,5-diamine is COc1cc(C)ccc1Oc1cccc(Cl)c1Cn1c(N)nnc1N.
What is the InChIKey of 4-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is ARQVRNCFPUPNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c1-10-6-7-14(15(8-10)24-2)25-13-5-3-4-12(18)11(13)9-23-16(19)21-22-17(23)20/h3-8H,9H2,1-2H3,(H2,19,21)(H2,20,22).
What are the key properties of 4-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1,2,4-triazole-3,5-diamine?
4-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 359.82 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118294544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).