5-[2-propan-2-yloxy-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile

C18H14F3N5O — CID 122477904

IUPAC5-[2-propan-2-yloxy-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile
SMILESCC(C)Oc1ccc(-c2cccc(C(F)(F)F)n2)cc1-c1n[nH]nc1C#N
InChIInChI=1S/C18H14F3N5O/c1-10(2)27-15-7-6-11(8-12(15)17-14(9-22)24-26-25-17)13-4-3-5-16(23-13)18(19,20)21/h3-8,10H,1-2H3,(H,24,25,26)
InChIKeyAOTQYESXNLKDPR-UHFFFAOYSA-N
MW373.34 g/mol
LogP4.21
Rot. Bonds4

About 5-[2-propan-2-yloxy-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile

5-[2-propan-2-yloxy-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477904) has the molecular formula C18H14F3N5O and a molecular weight of 373.34 g/mol. Its IUPAC name is 5-[2-propan-2-yloxy-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-propan-2-yloxy-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477904
Molecular FormulaC18H14F3N5O
Molecular Weight373.34 g/mol
Exact Mass373.12
IUPAC Name5-[2-propan-2-yloxy-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile
SMILESCC(C)Oc1ccc(-c2cccc(C(F)(F)F)n2)cc1-c1n[nH]nc1C#N
InChIInChI=1S/C18H14F3N5O/c1-10(2)27-15-7-6-11(8-12(15)17-14(9-22)24-26-25-17)13-4-3-5-16(23-13)18(19,20)21/h3-8,10H,1-2H3,(H,24,25,26)
InChIKeyAOTQYESXNLKDPR-UHFFFAOYSA-N
XLogP4.21
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-propan-2-yloxy-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-propan-2-yloxy-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile (CID 122477904) is 5-[2-propan-2-yloxy-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-propan-2-yloxy-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-propan-2-yloxy-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile is CC(C)Oc1ccc(-c2cccc(C(F)(F)F)n2)cc1-c1n[nH]nc1C#N.
What is the InChIKey of 5-[2-propan-2-yloxy-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is AOTQYESXNLKDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O/c1-10(2)27-15-7-6-11(8-12(15)17-14(9-22)24-26-25-17)13-4-3-5-16(23-13)18(19,20)21/h3-8,10H,1-2H3,(H,24,25,26).
What are the key properties of 5-[2-propan-2-yloxy-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile?
5-[2-propan-2-yloxy-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 373.34 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-propan-2-yloxy-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).