1-(4-methoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

C20H15F3N4O — CID 10200022

IUPAC1-(4-methoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C20H15F3N4O/c1-28-17-10-8-16(9-11-17)27-18(24-19(25-27)20(21,22)23)14-4-6-15(7-5-14)26-12-2-3-13-26/h2-13H,1H3
InChIKeyBOWJSIBYIHPCGZ-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.75
Rot. Bonds4

About 1-(4-methoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

1-(4-methoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 10200022) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID10200022
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name1-(4-methoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C20H15F3N4O/c1-28-17-10-8-16(9-11-17)27-18(24-19(25-27)20(21,22)23)14-4-6-15(7-5-14)26-12-2-3-13-26/h2-13H,1H3
InChIKeyBOWJSIBYIHPCGZ-UHFFFAOYSA-N
XLogP4.75
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-(4-methoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 10200022) is 1-(4-methoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-methoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is COc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(-n3cccc3)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is BOWJSIBYIHPCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O/c1-28-17-10-8-16(9-11-17)27-18(24-19(25-27)20(21,22)23)14-4-6-15(7-5-14)26-12-2-3-13-26/h2-13H,1H3.
What are the key properties of 1-(4-methoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
1-(4-methoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 384.36 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 10200022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).