5-[3-(2,6-difluoro-3-pyridinyl)-5-(2-methylbutan-2-yl)phenyl]-2H-triazole-4-carbonitrile

C19H17F2N5 — CID 170147374

IUPAC5-[3-(2,6-difluoro-3-pyridinyl)-5-(2-methylbutan-2-yl)phenyl]-2H-triazole-4-carbonitrile
SMILESCCC(C)(C)c1cc(-c2ccc(F)nc2F)cc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C19H17F2N5/c1-4-19(2,3)13-8-11(14-5-6-16(20)23-18(14)21)7-12(9-13)17-15(10-22)24-26-25-17/h5-9H,4H2,1-3H3,(H,24,25,26)
InChIKeyTWITXPLIEPVGHB-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.37
Rot. Bonds4

About 5-[3-(2,6-difluoro-3-pyridinyl)-5-(2-methylbutan-2-yl)phenyl]-2H-triazole-4-carbonitrile

5-[3-(2,6-difluoro-3-pyridinyl)-5-(2-methylbutan-2-yl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 170147374) has the molecular formula C19H17F2N5 and a molecular weight of 353.38 g/mol. Its IUPAC name is 5-[3-(2,6-difluoro-3-pyridinyl)-5-(2-methylbutan-2-yl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(2,6-difluoro-3-pyridinyl)-5-(2-methylbutan-2-yl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID170147374
Molecular FormulaC19H17F2N5
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name5-[3-(2,6-difluoro-3-pyridinyl)-5-(2-methylbutan-2-yl)phenyl]-2H-triazole-4-carbonitrile
SMILESCCC(C)(C)c1cc(-c2ccc(F)nc2F)cc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C19H17F2N5/c1-4-19(2,3)13-8-11(14-5-6-16(20)23-18(14)21)7-12(9-13)17-15(10-22)24-26-25-17/h5-9H,4H2,1-3H3,(H,24,25,26)
InChIKeyTWITXPLIEPVGHB-UHFFFAOYSA-N
XLogP4.37
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,6-difluoro-3-pyridinyl)-5-(2-methylbutan-2-yl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(2,6-difluoro-3-pyridinyl)-5-(2-methylbutan-2-yl)phenyl]-2H-triazole-4-carbonitrile (CID 170147374) is 5-[3-(2,6-difluoro-3-pyridinyl)-5-(2-methylbutan-2-yl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(2,6-difluoro-3-pyridinyl)-5-(2-methylbutan-2-yl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(2,6-difluoro-3-pyridinyl)-5-(2-methylbutan-2-yl)phenyl]-2H-triazole-4-carbonitrile is CCC(C)(C)c1cc(-c2ccc(F)nc2F)cc(-c2n[nH]nc2C#N)c1.
What is the InChIKey of 5-[3-(2,6-difluoro-3-pyridinyl)-5-(2-methylbutan-2-yl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is TWITXPLIEPVGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5/c1-4-19(2,3)13-8-11(14-5-6-16(20)23-18(14)21)7-12(9-13)17-15(10-22)24-26-25-17/h5-9H,4H2,1-3H3,(H,24,25,26).
What are the key properties of 5-[3-(2,6-difluoro-3-pyridinyl)-5-(2-methylbutan-2-yl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(2,6-difluoro-3-pyridinyl)-5-(2-methylbutan-2-yl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 353.38 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,6-difluoro-3-pyridinyl)-5-(2-methylbutan-2-yl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 170147374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).