4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzonitrile

C22H22F2N4O — CID 58243537

IUPAC4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1cc(F)c(OC(C)(C)c2nnc(-c3ccc(C#N)cc3)n2C(C)C)c(F)c1
InChIInChI=1S/C22H22F2N4O/c1-13(2)28-20(16-8-6-15(12-25)7-9-16)26-27-21(28)22(4,5)29-19-17(23)10-14(3)11-18(19)24/h6-11,13H,1-5H3
InChIKeyYXXKOCIKWFOPIV-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.30
Rot. Bonds5

About 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzonitrile

4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 58243537) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzonitrile
PubChem CID58243537
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1cc(F)c(OC(C)(C)c2nnc(-c3ccc(C#N)cc3)n2C(C)C)c(F)c1
InChIInChI=1S/C22H22F2N4O/c1-13(2)28-20(16-8-6-15(12-25)7-9-16)26-27-21(28)22(4,5)29-19-17(23)10-14(3)11-18(19)24/h6-11,13H,1-5H3
InChIKeyYXXKOCIKWFOPIV-UHFFFAOYSA-N
XLogP5.30
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzonitrile (CID 58243537) is 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzonitrile is Cc1cc(F)c(OC(C)(C)c2nnc(-c3ccc(C#N)cc3)n2C(C)C)c(F)c1.
What is the InChIKey of 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is YXXKOCIKWFOPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O/c1-13(2)28-20(16-8-6-15(12-25)7-9-16)26-27-21(28)22(4,5)29-19-17(23)10-14(3)11-18(19)24/h6-11,13H,1-5H3.
What are the key properties of 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzonitrile?
4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 396.44 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2,6-difluoro-4-methylphenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 58243537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).