5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole

C21H17ClF3N5O2 — CID 58243976

IUPAC5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1-c1ncno1
InChIInChI=1S/C21H17ClF3N5O2/c1-20(2,31-16-9-8-12(22)10-14(16)18-26-11-27-32-18)19-29-28-17(30(19)3)13-6-4-5-7-15(13)21(23,24)25/h4-11H,1-3H3
InChIKeyNKZUXFADRGXGQT-UHFFFAOYSA-N
MW463.85 g/mol
LogP5.52
Rot. Bonds5

About 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole

5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole (PubChem CID 58243976) has the molecular formula C21H17ClF3N5O2 and a molecular weight of 463.85 g/mol. Its IUPAC name is 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole
PubChem CID58243976
Molecular FormulaC21H17ClF3N5O2
Molecular Weight463.85 g/mol
Exact Mass463.10
IUPAC Name5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1-c1ncno1
InChIInChI=1S/C21H17ClF3N5O2/c1-20(2,31-16-9-8-12(22)10-14(16)18-26-11-27-32-18)19-29-28-17(30(19)3)13-6-4-5-7-15(13)21(23,24)25/h4-11H,1-3H3
InChIKeyNKZUXFADRGXGQT-UHFFFAOYSA-N
XLogP5.52
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.85
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole (CID 58243976) is 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole is Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1-c1ncno1.
What is the InChIKey of 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is NKZUXFADRGXGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O2/c1-20(2,31-16-9-8-12(22)10-14(16)18-26-11-27-32-18)19-29-28-17(30(19)3)13-6-4-5-7-15(13)21(23,24)25/h4-11H,1-3H3.
What are the key properties of 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole?
5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 463.85 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 58243976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).