1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole

C68H54F6N12 — CID 159539170

IUPAC1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole
SMILESFC(F)(F)c1cc(-c2cn(Cc3ccccc3)nn2)cc(C(F)(F)F)c1.c1ccc(-c2cn(-c3ccccc3)nn2)cc1.c1ccc(Cc2cn(Cc3ccccc3)nn2)cc1.c1ccc(Cc2nnn(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3.C17H11F6N3.C16H15N3.C14H11N3/c1-4-10-17(11-5-1)16-20-21(18-12-6-2-7-13-18)24(23-22-20)19-14-8-3-9-15-19;18-16(19,20)13-6-12(7-14(8-13)17(21,22)23)15-10-26(25-24-15)9-11-4-2-1-3-5-11;1-3-7-14(8-4-1)11-16-13-19(18-17-16)12-15-9-5-2-6-10-15;1-3-7-12(8-4-1)14-11-17(16-15-14)13-9-5-2-6-10-13/h1-15H,16H2;1-8,10H,9H2;1-10,13H,11-12H2;1-11H
InChIKeyMDZAAMJHNOYFSR-UHFFFAOYSA-N
MW1153.25 g/mol
LogP15.41
Rot. Bonds13

About 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole

1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole (PubChem CID 159539170) has the molecular formula C68H54F6N12 and a molecular weight of 1153.25 g/mol. Its IUPAC name is 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole.

Molecular Properties

Compound Name1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole
PubChem CID159539170
Molecular FormulaC68H54F6N12
Molecular Weight1153.25 g/mol
Exact Mass1152.45
IUPAC Name1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole
SMILESFC(F)(F)c1cc(-c2cn(Cc3ccccc3)nn2)cc(C(F)(F)F)c1.c1ccc(-c2cn(-c3ccccc3)nn2)cc1.c1ccc(Cc2cn(Cc3ccccc3)nn2)cc1.c1ccc(Cc2nnn(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3.C17H11F6N3.C16H15N3.C14H11N3/c1-4-10-17(11-5-1)16-20-21(18-12-6-2-7-13-18)24(23-22-20)19-14-8-3-9-15-19;18-16(19,20)13-6-12(7-14(8-13)17(21,22)23)15-10-26(25-24-15)9-11-4-2-1-3-5-11;1-3-7-14(8-4-1)11-16-13-19(18-17-16)12-15-9-5-2-6-10-15;1-3-7-12(8-4-1)14-11-17(16-15-14)13-9-5-2-6-10-13/h1-15H,16H2;1-8,10H,9H2;1-10,13H,11-12H2;1-11H
InChIKeyMDZAAMJHNOYFSR-UHFFFAOYSA-N
XLogP15.41
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.25
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole?
The IUPAC name of 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole (CID 159539170) is 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole.
What is the SMILES notation for 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole?
The canonical SMILES for 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole is FC(F)(F)c1cc(-c2cn(Cc3ccccc3)nn2)cc(C(F)(F)F)c1.c1ccc(-c2cn(-c3ccccc3)nn2)cc1.c1ccc(Cc2cn(Cc3ccccc3)nn2)cc1.c1ccc(Cc2nnn(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole?
The InChIKey is MDZAAMJHNOYFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3.C17H11F6N3.C16H15N3.C14H11N3/c1-4-10-17(11-5-1)16-20-21(18-12-6-2-7-13-18)24(23-22-20)19-14-8-3-9-15-19;18-16(19,20)13-6-12(7-14(8-13)17(21,22)23)15-10-26(25-24-15)9-11-4-2-1-3-5-11;1-3-7-14(8-4-1)11-16-13-19(18-17-16)12-15-9-5-2-6-10-15;1-3-7-12(8-4-1)14-11-17(16-15-14)13-9-5-2-6-10-13/h1-15H,16H2;1-8,10H,9H2;1-10,13H,11-12H2;1-11H.
What are the key properties of 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole?
1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole has a molecular weight of 1153.25 g/mol, XLogP of 15.41, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole is sourced from PubChem (CID 159539170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).