5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole

C13H15Cl2N3O2 — CID 104666337

IUPAC5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1COc1c(CCl)cc(Cl)cc1OC
InChIInChI=1S/C13H15Cl2N3O2/c1-3-18-12(16-8-17-18)7-20-13-9(6-14)4-10(15)5-11(13)19-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyQNITUJRIOITVFK-UHFFFAOYSA-N
MW316.19 g/mol
LogP3.28
Rot. Bonds6

About 5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole

5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole (PubChem CID 104666337) has the molecular formula C13H15Cl2N3O2 and a molecular weight of 316.19 g/mol. Its IUPAC name is 5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole
PubChem CID104666337
Molecular FormulaC13H15Cl2N3O2
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1COc1c(CCl)cc(Cl)cc1OC
InChIInChI=1S/C13H15Cl2N3O2/c1-3-18-12(16-8-17-18)7-20-13-9(6-14)4-10(15)5-11(13)19-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyQNITUJRIOITVFK-UHFFFAOYSA-N
XLogP3.28
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethylpyrazole
CID 104666304
5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole
CID 113438882
5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene
CID 104666222
5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene
CID 113438867
5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene
CID 104666195
4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile
CID 104666290
5-bromo-2-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]pyridine
CID 104799223
5-chloro-1-(chloromethyl)-2-[(2,3-dichlorophenyl)methoxy]-3-methoxybenzene
CID 107306943
4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
CID 113277288
2-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-6-methylpyridine
CID 104666335
5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-ethyl-3-methylpyrazole
CID 104666436
5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 104666188

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole?
The IUPAC name of 5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole (CID 104666337) is 5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole?
The canonical SMILES for 5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole is CCn1ncnc1COc1c(CCl)cc(Cl)cc1OC.
What is the InChIKey of 5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole?
The InChIKey is QNITUJRIOITVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O2/c1-3-18-12(16-8-17-18)7-20-13-9(6-14)4-10(15)5-11(13)19-2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole?
5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole has a molecular weight of 316.19 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 104666337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).