2-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1H-imidazole-4,5-dicarbonitrile

C15H6Cl2F3N7 — CID 19778320

IUPAC2-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1H-imidazole-4,5-dicarbonitrile
SMILESN#Cc1nc(Cc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)n2)[nH]c1C#N
InChIInChI=1S/C15H6Cl2F3N7/c16-9-1-7(15(18,19)20)2-10(17)14(9)27-23-6-8(26-27)3-13-24-11(4-21)12(5-22)25-13/h1-2,6H,3H2,(H,24,25)
InChIKeyGQKXPPYBVHPIOC-UHFFFAOYSA-N
MW412.16 g/mol
LogP3.65
Rot. Bonds3

About 2-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1H-imidazole-4,5-dicarbonitrile

2-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1H-imidazole-4,5-dicarbonitrile (PubChem CID 19778320) has the molecular formula C15H6Cl2F3N7 and a molecular weight of 412.16 g/mol. Its IUPAC name is 2-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1H-imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1H-imidazole-4,5-dicarbonitrile
PubChem CID19778320
Molecular FormulaC15H6Cl2F3N7
Molecular Weight412.16 g/mol
Exact Mass411.00
IUPAC Name2-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1H-imidazole-4,5-dicarbonitrile
SMILESN#Cc1nc(Cc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)n2)[nH]c1C#N
InChIInChI=1S/C15H6Cl2F3N7/c16-9-1-7(15(18,19)20)2-10(17)14(9)27-23-6-8(26-27)3-13-24-11(4-21)12(5-22)25-13/h1-2,6H,3H2,(H,24,25)
InChIKeyGQKXPPYBVHPIOC-UHFFFAOYSA-N
XLogP3.65
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.16
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1H-imidazole-4,5-dicarbonitrile?
The IUPAC name of 2-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1H-imidazole-4,5-dicarbonitrile (CID 19778320) is 2-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1H-imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1H-imidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1H-imidazole-4,5-dicarbonitrile is N#Cc1nc(Cc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)n2)[nH]c1C#N.
What is the InChIKey of 2-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1H-imidazole-4,5-dicarbonitrile?
The InChIKey is GQKXPPYBVHPIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Cl2F3N7/c16-9-1-7(15(18,19)20)2-10(17)14(9)27-23-6-8(26-27)3-13-24-11(4-21)12(5-22)25-13/h1-2,6H,3H2,(H,24,25).
What are the key properties of 2-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1H-imidazole-4,5-dicarbonitrile?
2-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1H-imidazole-4,5-dicarbonitrile has a molecular weight of 412.16 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1H-imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 19778320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).