[5-(4-tert-butylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C23H24F3N3O2 — CID 42727733

IUPAC[5-(4-tert-butylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCCCOc1nc(-c2ccc(C(C)(C)C)cc2)n(C(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H24F3N3O2/c1-5-13-31-21-27-19(15-9-11-17(12-10-15)22(2,3)4)29(28-21)20(30)16-7-6-8-18(14-16)23(24,25)26/h6-12,14H,5,13H2,1-4H3
InChIKeyQPHKSJFULDQQTG-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.74
Rot. Bonds5

About [5-(4-tert-butylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[5-(4-tert-butylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 42727733) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is [5-(4-tert-butylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-(4-tert-butylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID42727733
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name[5-(4-tert-butylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCCCOc1nc(-c2ccc(C(C)(C)C)cc2)n(C(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H24F3N3O2/c1-5-13-31-21-27-19(15-9-11-17(12-10-15)22(2,3)4)29(28-21)20(30)16-7-6-8-18(14-16)23(24,25)26/h6-12,14H,5,13H2,1-4H3
InChIKeyQPHKSJFULDQQTG-UHFFFAOYSA-N
XLogP5.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-tert-butylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-(4-tert-butylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 42727733) is [5-(4-tert-butylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-(4-tert-butylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-(4-tert-butylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone is CCCOc1nc(-c2ccc(C(C)(C)C)cc2)n(C(=O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of [5-(4-tert-butylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is QPHKSJFULDQQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c1-5-13-31-21-27-19(15-9-11-17(12-10-15)22(2,3)4)29(28-21)20(30)16-7-6-8-18(14-16)23(24,25)26/h6-12,14H,5,13H2,1-4H3.
What are the key properties of [5-(4-tert-butylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[5-(4-tert-butylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 431.46 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-tert-butylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42727733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).