3-(4-bromophenyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole

C17H16BrN3O3 — CID 174820420

IUPAC3-(4-bromophenyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(-c3ccc(Br)cc3)n[nH]2)c(OC)c1OC
InChIInChI=1S/C17H16BrN3O3/c1-22-13-9-8-12(14(23-2)15(13)24-3)17-19-16(20-21-17)10-4-6-11(18)7-5-10/h4-9H,1-3H3,(H,19,20,21)
InChIKeyLLJXKKSMEKRPID-UHFFFAOYSA-N
MW390.24 g/mol
LogP3.93
Rot. Bonds5

About 3-(4-bromophenyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole

3-(4-bromophenyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole (PubChem CID 174820420) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole
PubChem CID174820420
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Name3-(4-bromophenyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(-c3ccc(Br)cc3)n[nH]2)c(OC)c1OC
InChIInChI=1S/C17H16BrN3O3/c1-22-13-9-8-12(14(23-2)15(13)24-3)17-19-16(20-21-17)10-4-6-11(18)7-5-10/h4-9H,1-3H3,(H,19,20,21)
InChIKeyLLJXKKSMEKRPID-UHFFFAOYSA-N
XLogP3.93
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(4-bromophenyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole (CID 174820420) is 3-(4-bromophenyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-bromophenyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole is COc1ccc(-c2nc(-c3ccc(Br)cc3)n[nH]2)c(OC)c1OC.
What is the InChIKey of 3-(4-bromophenyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole?
The InChIKey is LLJXKKSMEKRPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c1-22-13-9-8-12(14(23-2)15(13)24-3)17-19-16(20-21-17)10-4-6-11(18)7-5-10/h4-9H,1-3H3,(H,19,20,21).
What are the key properties of 3-(4-bromophenyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole?
3-(4-bromophenyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole has a molecular weight of 390.24 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 174820420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).