2-[5-butyl-1-(2-fluorophenyl)triazol-4-yl]-4-(2-fluorophenyl)-1,3-oxazole

C21H18F2N4O — CID 70990591

IUPAC2-[5-butyl-1-(2-fluorophenyl)triazol-4-yl]-4-(2-fluorophenyl)-1,3-oxazole
SMILESCCCCc1c(-c2nc(-c3ccccc3F)co2)nnn1-c1ccccc1F
InChIInChI=1S/C21H18F2N4O/c1-2-3-11-19-20(25-26-27(19)18-12-7-6-10-16(18)23)21-24-17(13-28-21)14-8-4-5-9-15(14)22/h4-10,12-13H,2-3,11H2,1H3
InChIKeyNUCQRHZJWLOXLR-UHFFFAOYSA-N
MW380.40 g/mol
LogP5.21
Rot. Bonds6

About 2-[5-butyl-1-(2-fluorophenyl)triazol-4-yl]-4-(2-fluorophenyl)-1,3-oxazole

2-[5-butyl-1-(2-fluorophenyl)triazol-4-yl]-4-(2-fluorophenyl)-1,3-oxazole (PubChem CID 70990591) has the molecular formula C21H18F2N4O and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[5-butyl-1-(2-fluorophenyl)triazol-4-yl]-4-(2-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[5-butyl-1-(2-fluorophenyl)triazol-4-yl]-4-(2-fluorophenyl)-1,3-oxazole
PubChem CID70990591
Molecular FormulaC21H18F2N4O
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name2-[5-butyl-1-(2-fluorophenyl)triazol-4-yl]-4-(2-fluorophenyl)-1,3-oxazole
SMILESCCCCc1c(-c2nc(-c3ccccc3F)co2)nnn1-c1ccccc1F
InChIInChI=1S/C21H18F2N4O/c1-2-3-11-19-20(25-26-27(19)18-12-7-6-10-16(18)23)21-24-17(13-28-21)14-8-4-5-9-15(14)22/h4-10,12-13H,2-3,11H2,1H3
InChIKeyNUCQRHZJWLOXLR-UHFFFAOYSA-N
XLogP5.21
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.40
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-butyl-1-(2-fluorophenyl)triazol-4-yl]-4-(2-fluorophenyl)-1,3-oxazole?
The IUPAC name of 2-[5-butyl-1-(2-fluorophenyl)triazol-4-yl]-4-(2-fluorophenyl)-1,3-oxazole (CID 70990591) is 2-[5-butyl-1-(2-fluorophenyl)triazol-4-yl]-4-(2-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 2-[5-butyl-1-(2-fluorophenyl)triazol-4-yl]-4-(2-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 2-[5-butyl-1-(2-fluorophenyl)triazol-4-yl]-4-(2-fluorophenyl)-1,3-oxazole is CCCCc1c(-c2nc(-c3ccccc3F)co2)nnn1-c1ccccc1F.
What is the InChIKey of 2-[5-butyl-1-(2-fluorophenyl)triazol-4-yl]-4-(2-fluorophenyl)-1,3-oxazole?
The InChIKey is NUCQRHZJWLOXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O/c1-2-3-11-19-20(25-26-27(19)18-12-7-6-10-16(18)23)21-24-17(13-28-21)14-8-4-5-9-15(14)22/h4-10,12-13H,2-3,11H2,1H3.
What are the key properties of 2-[5-butyl-1-(2-fluorophenyl)triazol-4-yl]-4-(2-fluorophenyl)-1,3-oxazole?
2-[5-butyl-1-(2-fluorophenyl)triazol-4-yl]-4-(2-fluorophenyl)-1,3-oxazole has a molecular weight of 380.40 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butyl-1-(2-fluorophenyl)triazol-4-yl]-4-(2-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 70990591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).