1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyl-4-(1-phenyl-4,5-dihydroimidazol-2-yl)triazole

C26H19F6N5 — CID 87716285

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyl-4-(1-phenyl-4,5-dihydroimidazol-2-yl)triazole
SMILESFC(F)(F)c1cc(Cn2nnc(C3=NCCN3c3ccccc3)c2-c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H19F6N5/c27-25(28,29)19-13-17(14-20(15-19)26(30,31)32)16-37-23(18-7-3-1-4-8-18)22(34-35-37)24-33-11-12-36(24)21-9-5-2-6-10-21/h1-10,13-15H,11-12,16H2
InChIKeyRNDDIBIMUYYAGO-UHFFFAOYSA-N
MW515.46 g/mol
LogP6.30
Rot. Bonds5

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyl-4-(1-phenyl-4,5-dihydroimidazol-2-yl)triazole

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyl-4-(1-phenyl-4,5-dihydroimidazol-2-yl)triazole (PubChem CID 87716285) has the molecular formula C26H19F6N5 and a molecular weight of 515.46 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyl-4-(1-phenyl-4,5-dihydroimidazol-2-yl)triazole.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyl-4-(1-phenyl-4,5-dihydroimidazol-2-yl)triazole
PubChem CID87716285
Molecular FormulaC26H19F6N5
Molecular Weight515.46 g/mol
Exact Mass515.15
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyl-4-(1-phenyl-4,5-dihydroimidazol-2-yl)triazole
SMILESFC(F)(F)c1cc(Cn2nnc(C3=NCCN3c3ccccc3)c2-c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H19F6N5/c27-25(28,29)19-13-17(14-20(15-19)26(30,31)32)16-37-23(18-7-3-1-4-8-18)22(34-35-37)24-33-11-12-36(24)21-9-5-2-6-10-21/h1-10,13-15H,11-12,16H2
InChIKeyRNDDIBIMUYYAGO-UHFFFAOYSA-N
XLogP6.30
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyl-4-(1-phenyl-4,5-dihydroimidazol-2-yl)triazole?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyl-4-(1-phenyl-4,5-dihydroimidazol-2-yl)triazole (CID 87716285) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyl-4-(1-phenyl-4,5-dihydroimidazol-2-yl)triazole.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyl-4-(1-phenyl-4,5-dihydroimidazol-2-yl)triazole?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyl-4-(1-phenyl-4,5-dihydroimidazol-2-yl)triazole is FC(F)(F)c1cc(Cn2nnc(C3=NCCN3c3ccccc3)c2-c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyl-4-(1-phenyl-4,5-dihydroimidazol-2-yl)triazole?
The InChIKey is RNDDIBIMUYYAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6N5/c27-25(28,29)19-13-17(14-20(15-19)26(30,31)32)16-37-23(18-7-3-1-4-8-18)22(34-35-37)24-33-11-12-36(24)21-9-5-2-6-10-21/h1-10,13-15H,11-12,16H2.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyl-4-(1-phenyl-4,5-dihydroimidazol-2-yl)triazole?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyl-4-(1-phenyl-4,5-dihydroimidazol-2-yl)triazole has a molecular weight of 515.46 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyl-4-(1-phenyl-4,5-dihydroimidazol-2-yl)triazole is sourced from PubChem (CID 87716285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).