5-(3,5-dichlorophenyl)-3-[4-(1,2,4-triazol-1-yl)naphthalen-1-yl]-5-(trifluoromethyl)-2H-1,2-oxazole

C22H13Cl2F3N4O — CID 123370225

IUPAC5-(3,5-dichlorophenyl)-3-[4-(1,2,4-triazol-1-yl)naphthalen-1-yl]-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)C=C(c2ccc(-n3cncn3)c3ccccc23)NO1
InChIInChI=1S/C22H13Cl2F3N4O/c23-14-7-13(8-15(24)9-14)21(22(25,26)27)10-19(30-32-21)17-5-6-20(31-12-28-11-29-31)18-4-2-1-3-16(17)18/h1-12,30H
InChIKeyOOTNDUVIQOPSQU-UHFFFAOYSA-N
MW477.27 g/mol
LogP6.06
Rot. Bonds3

About 5-(3,5-dichlorophenyl)-3-[4-(1,2,4-triazol-1-yl)naphthalen-1-yl]-5-(trifluoromethyl)-2H-1,2-oxazole

5-(3,5-dichlorophenyl)-3-[4-(1,2,4-triazol-1-yl)naphthalen-1-yl]-5-(trifluoromethyl)-2H-1,2-oxazole (PubChem CID 123370225) has the molecular formula C22H13Cl2F3N4O and a molecular weight of 477.27 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-[4-(1,2,4-triazol-1-yl)naphthalen-1-yl]-5-(trifluoromethyl)-2H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-[4-(1,2,4-triazol-1-yl)naphthalen-1-yl]-5-(trifluoromethyl)-2H-1,2-oxazole
PubChem CID123370225
Molecular FormulaC22H13Cl2F3N4O
Molecular Weight477.27 g/mol
Exact Mass476.04
IUPAC Name5-(3,5-dichlorophenyl)-3-[4-(1,2,4-triazol-1-yl)naphthalen-1-yl]-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)C=C(c2ccc(-n3cncn3)c3ccccc23)NO1
InChIInChI=1S/C22H13Cl2F3N4O/c23-14-7-13(8-15(24)9-14)21(22(25,26)27)10-19(30-32-21)17-5-6-20(31-12-28-11-29-31)18-4-2-1-3-16(17)18/h1-12,30H
InChIKeyOOTNDUVIQOPSQU-UHFFFAOYSA-N
XLogP6.06
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.27
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-[4-(1,2,4-triazol-1-yl)naphthalen-1-yl]-5-(trifluoromethyl)-2H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-[4-(1,2,4-triazol-1-yl)naphthalen-1-yl]-5-(trifluoromethyl)-2H-1,2-oxazole (CID 123370225) is 5-(3,5-dichlorophenyl)-3-[4-(1,2,4-triazol-1-yl)naphthalen-1-yl]-5-(trifluoromethyl)-2H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-[4-(1,2,4-triazol-1-yl)naphthalen-1-yl]-5-(trifluoromethyl)-2H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-[4-(1,2,4-triazol-1-yl)naphthalen-1-yl]-5-(trifluoromethyl)-2H-1,2-oxazole is FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)C=C(c2ccc(-n3cncn3)c3ccccc23)NO1.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-[4-(1,2,4-triazol-1-yl)naphthalen-1-yl]-5-(trifluoromethyl)-2H-1,2-oxazole?
The InChIKey is OOTNDUVIQOPSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F3N4O/c23-14-7-13(8-15(24)9-14)21(22(25,26)27)10-19(30-32-21)17-5-6-20(31-12-28-11-29-31)18-4-2-1-3-16(17)18/h1-12,30H.
What are the key properties of 5-(3,5-dichlorophenyl)-3-[4-(1,2,4-triazol-1-yl)naphthalen-1-yl]-5-(trifluoromethyl)-2H-1,2-oxazole?
5-(3,5-dichlorophenyl)-3-[4-(1,2,4-triazol-1-yl)naphthalen-1-yl]-5-(trifluoromethyl)-2H-1,2-oxazole has a molecular weight of 477.27 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-[4-(1,2,4-triazol-1-yl)naphthalen-1-yl]-5-(trifluoromethyl)-2H-1,2-oxazole is sourced from PubChem (CID 123370225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).