4-[(3-chlorophenoxy)methyl]-1-(3,4,5-trimethoxyphenyl)triazole

C18H18ClN3O4 — CID 164909537

IUPAC4-[(3-chlorophenoxy)methyl]-1-(3,4,5-trimethoxyphenyl)triazole
SMILESCOc1cc(-n2cc(COc3cccc(Cl)c3)nn2)cc(OC)c1OC
InChIInChI=1S/C18H18ClN3O4/c1-23-16-8-14(9-17(24-2)18(16)25-3)22-10-13(20-21-22)11-26-15-6-4-5-12(19)7-15/h4-10H,11H2,1-3H3
InChIKeyZYSMMRLHKIIKCJ-UHFFFAOYSA-N
MW375.81 g/mol
LogP3.53
Rot. Bonds7

About 4-[(3-chlorophenoxy)methyl]-1-(3,4,5-trimethoxyphenyl)triazole

4-[(3-chlorophenoxy)methyl]-1-(3,4,5-trimethoxyphenyl)triazole (PubChem CID 164909537) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 4-[(3-chlorophenoxy)methyl]-1-(3,4,5-trimethoxyphenyl)triazole.

Molecular Properties

Compound Name4-[(3-chlorophenoxy)methyl]-1-(3,4,5-trimethoxyphenyl)triazole
PubChem CID164909537
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name4-[(3-chlorophenoxy)methyl]-1-(3,4,5-trimethoxyphenyl)triazole
SMILESCOc1cc(-n2cc(COc3cccc(Cl)c3)nn2)cc(OC)c1OC
InChIInChI=1S/C18H18ClN3O4/c1-23-16-8-14(9-17(24-2)18(16)25-3)22-10-13(20-21-22)11-26-15-6-4-5-12(19)7-15/h4-10H,11H2,1-3H3
InChIKeyZYSMMRLHKIIKCJ-UHFFFAOYSA-N
XLogP3.53
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenoxy)methyl]-1-(3,4,5-trimethoxyphenyl)triazole?
The IUPAC name of 4-[(3-chlorophenoxy)methyl]-1-(3,4,5-trimethoxyphenyl)triazole (CID 164909537) is 4-[(3-chlorophenoxy)methyl]-1-(3,4,5-trimethoxyphenyl)triazole.
What is the SMILES notation for 4-[(3-chlorophenoxy)methyl]-1-(3,4,5-trimethoxyphenyl)triazole?
The canonical SMILES for 4-[(3-chlorophenoxy)methyl]-1-(3,4,5-trimethoxyphenyl)triazole is COc1cc(-n2cc(COc3cccc(Cl)c3)nn2)cc(OC)c1OC.
What is the InChIKey of 4-[(3-chlorophenoxy)methyl]-1-(3,4,5-trimethoxyphenyl)triazole?
The InChIKey is ZYSMMRLHKIIKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-23-16-8-14(9-17(24-2)18(16)25-3)22-10-13(20-21-22)11-26-15-6-4-5-12(19)7-15/h4-10H,11H2,1-3H3.
What are the key properties of 4-[(3-chlorophenoxy)methyl]-1-(3,4,5-trimethoxyphenyl)triazole?
4-[(3-chlorophenoxy)methyl]-1-(3,4,5-trimethoxyphenyl)triazole has a molecular weight of 375.81 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenoxy)methyl]-1-(3,4,5-trimethoxyphenyl)triazole is sourced from PubChem (CID 164909537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).