5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole

C14H17Cl2N3O — CID 115956585

IUPAC5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1ncnc1COc1c(Cl)cccc1CCl
InChIInChI=1S/C14H17Cl2N3O/c1-10(2)7-19-13(17-9-18-19)8-20-14-11(6-15)4-3-5-12(14)16/h3-5,9-10H,6-8H2,1-2H3
InChIKeyKDYUSUJNWWEGEK-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.91
Rot. Bonds6

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

5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115956585) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole
PubChem CID115956585
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1ncnc1COc1c(Cl)cccc1CCl
InChIInChI=1S/C14H17Cl2N3O/c1-10(2)7-19-13(17-9-18-19)8-20-14-11(6-15)4-3-5-12(14)16/h3-5,9-10H,6-8H2,1-2H3
InChIKeyKDYUSUJNWWEGEK-UHFFFAOYSA-N
XLogP3.91
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-chloro-2-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 114320715
5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole
CID 112613782
[2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]methanamine
CID 114318320
N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 115952991
5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole
CID 112613661
2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide
CID 114323523
1-(3-chloro-2-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 107103397
2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 112614987
5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 66049674
N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 112609400
3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 112611929
2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide
CID 102724145

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole (CID 115956585) is 5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1ncnc1COc1c(Cl)cccc1CCl.
What is the InChIKey of 5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is KDYUSUJNWWEGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-10(2)7-19-13(17-9-18-19)8-20-14-11(6-15)4-3-5-12(14)16/h3-5,9-10H,6-8H2,1-2H3.
What are the key properties of 5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole?
5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 314.22 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115956585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).