5-(3-chloro-4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole

C19H20ClN3O4 — CID 46237319

IUPAC5-(3-chloro-4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCCOc1ccc(-c2ncnn2-c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C19H20ClN3O4/c1-5-27-15-7-6-12(8-14(15)20)19-21-11-22-23(19)13-9-16(24-2)18(26-4)17(10-13)25-3/h6-11H,5H2,1-4H3
InChIKeyKCDYBDAYAYTMDF-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.01
Rot. Bonds7

About 5-(3-chloro-4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole

5-(3-chloro-4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (PubChem CID 46237319) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 5-(3-chloro-4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-chloro-4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
PubChem CID46237319
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name5-(3-chloro-4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCCOc1ccc(-c2ncnn2-c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C19H20ClN3O4/c1-5-27-15-7-6-12(8-14(15)20)19-21-11-22-23(19)13-9-16(24-2)18(26-4)17(10-13)25-3/h6-11H,5H2,1-4H3
InChIKeyKCDYBDAYAYTMDF-UHFFFAOYSA-N
XLogP4.01
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 5-(3-chloro-4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (CID 46237319) is 5-(3-chloro-4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 5-(3-chloro-4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 5-(3-chloro-4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is CCOc1ccc(-c2ncnn2-c2cc(OC)c(OC)c(OC)c2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The InChIKey is KCDYBDAYAYTMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-5-27-15-7-6-12(8-14(15)20)19-21-11-22-23(19)13-9-16(24-2)18(26-4)17(10-13)25-3/h6-11H,5H2,1-4H3.
What are the key properties of 5-(3-chloro-4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
5-(3-chloro-4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole has a molecular weight of 389.84 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 46237319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).