2-[1-[[4-(2,4-dichlorophenoxy)-3-methoxyphenyl]methyl]triazol-4-yl]ethanol

C18H17Cl2N3O3 — CID 71733214

IUPAC2-[1-[[4-(2,4-dichlorophenoxy)-3-methoxyphenyl]methyl]triazol-4-yl]ethanol
SMILESCOc1cc(Cn2cc(CCO)nn2)ccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O3/c1-25-18-8-12(10-23-11-14(6-7-24)21-22-23)2-4-17(18)26-16-5-3-13(19)9-15(16)20/h2-5,8-9,11,24H,6-7,10H2,1H3
InChIKeyRJAWZJNHPWICBF-UHFFFAOYSA-N
MW394.26 g/mol
LogP3.97
Rot. Bonds7

About 2-[1-[[4-(2,4-dichlorophenoxy)-3-methoxyphenyl]methyl]triazol-4-yl]ethanol

2-[1-[[4-(2,4-dichlorophenoxy)-3-methoxyphenyl]methyl]triazol-4-yl]ethanol (PubChem CID 71733214) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is 2-[1-[[4-(2,4-dichlorophenoxy)-3-methoxyphenyl]methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[[4-(2,4-dichlorophenoxy)-3-methoxyphenyl]methyl]triazol-4-yl]ethanol
PubChem CID71733214
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Name2-[1-[[4-(2,4-dichlorophenoxy)-3-methoxyphenyl]methyl]triazol-4-yl]ethanol
SMILESCOc1cc(Cn2cc(CCO)nn2)ccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O3/c1-25-18-8-12(10-23-11-14(6-7-24)21-22-23)2-4-17(18)26-16-5-3-13(19)9-15(16)20/h2-5,8-9,11,24H,6-7,10H2,1H3
InChIKeyRJAWZJNHPWICBF-UHFFFAOYSA-N
XLogP3.97
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(2,4-dichlorophenoxy)-3-methoxyphenyl]methyl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[[4-(2,4-dichlorophenoxy)-3-methoxyphenyl]methyl]triazol-4-yl]ethanol (CID 71733214) is 2-[1-[[4-(2,4-dichlorophenoxy)-3-methoxyphenyl]methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[[4-(2,4-dichlorophenoxy)-3-methoxyphenyl]methyl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[[4-(2,4-dichlorophenoxy)-3-methoxyphenyl]methyl]triazol-4-yl]ethanol is COc1cc(Cn2cc(CCO)nn2)ccc1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[1-[[4-(2,4-dichlorophenoxy)-3-methoxyphenyl]methyl]triazol-4-yl]ethanol?
The InChIKey is RJAWZJNHPWICBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c1-25-18-8-12(10-23-11-14(6-7-24)21-22-23)2-4-17(18)26-16-5-3-13(19)9-15(16)20/h2-5,8-9,11,24H,6-7,10H2,1H3.
What are the key properties of 2-[1-[[4-(2,4-dichlorophenoxy)-3-methoxyphenyl]methyl]triazol-4-yl]ethanol?
2-[1-[[4-(2,4-dichlorophenoxy)-3-methoxyphenyl]methyl]triazol-4-yl]ethanol has a molecular weight of 394.26 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(2,4-dichlorophenoxy)-3-methoxyphenyl]methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 71733214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).