4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole

C13H15Cl2N3O — CID 112719478

IUPAC4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole
SMILESCCOc1c(Cl)cc(Cl)cc1CCc1cn(C)nn1
InChIInChI=1S/C13H15Cl2N3O/c1-3-19-13-9(6-10(14)7-12(13)15)4-5-11-8-18(2)17-16-11/h6-8H,3-5H2,1-2H3
InChIKeyFUFIZGGWZROBCV-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.31
Rot. Bonds5

About 4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole

4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole (PubChem CID 112719478) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole
PubChem CID112719478
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole
SMILESCCOc1c(Cl)cc(Cl)cc1CCc1cn(C)nn1
InChIInChI=1S/C13H15Cl2N3O/c1-3-19-13-9(6-10(14)7-12(13)15)4-5-11-8-18(2)17-16-11/h6-8H,3-5H2,1-2H3
InChIKeyFUFIZGGWZROBCV-UHFFFAOYSA-N
XLogP3.31
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole
CID 112718810
4-[2-(4-ethoxy-2-ethylphenyl)ethyl]-1-methyltriazole
CID 112719523
4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole
CID 112719250
1-[3-(3,5-dichloro-2-ethoxyphenyl)propyl]-4-methylpiperazine
CID 170863805
2-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]propane-1,3-diamine
CID 83941186
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4719581
ethane;1-methyl-4-propyltriazole
CID 168923376
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717180
3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate
CID 112719473
4-[2-(2,5-diethylphenyl)ethyl]-1-methyltriazole
CID 112717080
4-(1-methyltriazol-4-yl)butan-2-amine
CID 107044565
1,5-dichloro-2-ethoxy-3-(2-methylbut-3-enyl)benzene
CID 83941256

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole?
The IUPAC name of 4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole (CID 112719478) is 4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole.
What is the SMILES notation for 4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole?
The canonical SMILES for 4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole is CCOc1c(Cl)cc(Cl)cc1CCc1cn(C)nn1.
What is the InChIKey of 4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole?
The InChIKey is FUFIZGGWZROBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-3-19-13-9(6-10(14)7-12(13)15)4-5-11-8-18(2)17-16-11/h6-8H,3-5H2,1-2H3.
What are the key properties of 4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole?
4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole has a molecular weight of 300.19 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole is sourced from PubChem (CID 112719478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).