5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile

C18H13F3N4 — CID 122477555

IUPAC5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1cc(Cc2cccc(C(F)(F)F)c2)cc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C18H13F3N4/c1-11-5-13(7-12-3-2-4-15(9-12)18(19,20)21)8-14(6-11)17-16(10-22)23-25-24-17/h2-6,8-9H,7H2,1H3,(H,23,24,25)
InChIKeyLSMFBIWROMXIHE-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.26
Rot. Bonds3

About 5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile

5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477555) has the molecular formula C18H13F3N4 and a molecular weight of 342.32 g/mol. Its IUPAC name is 5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477555
Molecular FormulaC18H13F3N4
Molecular Weight342.32 g/mol
Exact Mass342.11
IUPAC Name5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1cc(Cc2cccc(C(F)(F)F)c2)cc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C18H13F3N4/c1-11-5-13(7-12-3-2-4-15(9-12)18(19,20)21)8-14(6-11)17-16(10-22)23-25-24-17/h2-6,8-9H,7H2,1H3,(H,23,24,25)
InChIKeyLSMFBIWROMXIHE-UHFFFAOYSA-N
XLogP4.26
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile (CID 122477555) is 5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile is Cc1cc(Cc2cccc(C(F)(F)F)c2)cc(-c2n[nH]nc2C#N)c1.
What is the InChIKey of 5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is LSMFBIWROMXIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4/c1-11-5-13(7-12-3-2-4-15(9-12)18(19,20)21)8-14(6-11)17-16(10-22)23-25-24-17/h2-6,8-9H,7H2,1H3,(H,23,24,25).
What are the key properties of 5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 342.32 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).