5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile

C19H14F3N5O — CID 122477902

IUPAC5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(-c2ccc(C(F)(F)F)cn2)ccc1OC1CCC1
InChIInChI=1S/C19H14F3N5O/c20-19(21,22)12-5-6-15(24-10-12)11-4-7-17(28-13-2-1-3-13)14(8-11)18-16(9-23)25-27-26-18/h4-8,10,13H,1-3H2,(H,25,26,27)
InChIKeyYDPHXUUFWMKLJD-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.36
Rot. Bonds4

About 5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile

5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477902) has the molecular formula C19H14F3N5O and a molecular weight of 385.35 g/mol. Its IUPAC name is 5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477902
Molecular FormulaC19H14F3N5O
Molecular Weight385.35 g/mol
Exact Mass385.12
IUPAC Name5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(-c2ccc(C(F)(F)F)cn2)ccc1OC1CCC1
InChIInChI=1S/C19H14F3N5O/c20-19(21,22)12-5-6-15(24-10-12)11-4-7-17(28-13-2-1-3-13)14(8-11)18-16(9-23)25-27-26-18/h4-8,10,13H,1-3H2,(H,25,26,27)
InChIKeyYDPHXUUFWMKLJD-UHFFFAOYSA-N
XLogP4.36
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile (CID 122477902) is 5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(-c2ccc(C(F)(F)F)cn2)ccc1OC1CCC1.
What is the InChIKey of 5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is YDPHXUUFWMKLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O/c20-19(21,22)12-5-6-15(24-10-12)11-4-7-17(28-13-2-1-3-13)14(8-11)18-16(9-23)25-27-26-18/h4-8,10,13H,1-3H2,(H,25,26,27).
What are the key properties of 5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile?
5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 385.35 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).