5-butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole

C27H29N3O2 — CID 166631554

IUPAC5-butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole
SMILESCCCCc1nc(-c2ccc(OCCC)cc2)nn1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H29N3O2/c1-3-5-11-26-28-27(21-12-16-23(17-13-21)31-20-4-2)29-30(26)22-14-18-25(19-15-22)32-24-9-7-6-8-10-24/h6-10,12-19H,3-5,11,20H2,1-2H3
InChIKeyMXPSYRWBVOLZEK-UHFFFAOYSA-N
MW427.55 g/mol
LogP6.86
Rot. Bonds10

About 5-butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole

5-butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole (PubChem CID 166631554) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 5-butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole
PubChem CID166631554
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name5-butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole
SMILESCCCCc1nc(-c2ccc(OCCC)cc2)nn1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H29N3O2/c1-3-5-11-26-28-27(21-12-16-23(17-13-21)31-20-4-2)29-30(26)22-14-18-25(19-15-22)32-24-9-7-6-8-10-24/h6-10,12-19H,3-5,11,20H2,1-2H3
InChIKeyMXPSYRWBVOLZEK-UHFFFAOYSA-N
XLogP6.86
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole?
The IUPAC name of 5-butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole (CID 166631554) is 5-butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 5-butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 5-butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole is CCCCc1nc(-c2ccc(OCCC)cc2)nn1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 5-butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole?
The InChIKey is MXPSYRWBVOLZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-3-5-11-26-28-27(21-12-16-23(17-13-21)31-20-4-2)29-30(26)22-14-18-25(19-15-22)32-24-9-7-6-8-10-24/h6-10,12-19H,3-5,11,20H2,1-2H3.
What are the key properties of 5-butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole?
5-butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole has a molecular weight of 427.55 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 166631554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).