1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile

C12H6F3N7O — CID 139532794

IUPAC1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2ccc(-c3noc(C(F)(F)F)n3)nc2)n1
InChIInChI=1S/C12H6F3N7O/c13-12(14,15)11-19-10(21-23-11)8-2-1-7(4-17-8)5-22-6-18-9(3-16)20-22/h1-2,4,6H,5H2
InChIKeyVAMZOSAYRFCQDV-UHFFFAOYSA-N
MW321.22 g/mol
LogP1.66
Rot. Bonds3

About 1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile

1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 139532794) has the molecular formula C12H6F3N7O and a molecular weight of 321.22 g/mol. Its IUPAC name is 1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID139532794
Molecular FormulaC12H6F3N7O
Molecular Weight321.22 g/mol
Exact Mass321.06
IUPAC Name1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2ccc(-c3noc(C(F)(F)F)n3)nc2)n1
InChIInChI=1S/C12H6F3N7O/c13-12(14,15)11-19-10(21-23-11)8-2-1-7(4-17-8)5-22-6-18-9(3-16)20-22/h1-2,4,6H,5H2
InChIKeyVAMZOSAYRFCQDV-UHFFFAOYSA-N
XLogP1.66
TPSA106.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile (CID 139532794) is 1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(Cc2ccc(-c3noc(C(F)(F)F)n3)nc2)n1.
What is the InChIKey of 1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is VAMZOSAYRFCQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N7O/c13-12(14,15)11-19-10(21-23-11)8-2-1-7(4-17-8)5-22-6-18-9(3-16)20-22/h1-2,4,6H,5H2.
What are the key properties of 1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile?
1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 321.22 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 139532794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).