3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

C15H14F3N5 — CID 56719692

IUPAC3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCc1n[nH]c(C)c1Cc1nncn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N5/c1-9-13(10(2)21-20-9)7-14-22-19-8-23(14)12-5-3-4-11(6-12)15(16,17)18/h3-6,8H,7H2,1-2H3,(H,20,21)
InChIKeyJXJZUYAUPLRGAA-UHFFFAOYSA-N
MW321.31 g/mol
LogP3.22
Rot. Bonds3

About 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 56719692) has the molecular formula C15H14F3N5 and a molecular weight of 321.31 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID56719692
Molecular FormulaC15H14F3N5
Molecular Weight321.31 g/mol
Exact Mass321.12
IUPAC Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCc1n[nH]c(C)c1Cc1nncn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N5/c1-9-13(10(2)21-20-9)7-14-22-19-8-23(14)12-5-3-4-11(6-12)15(16,17)18/h3-6,8H,7H2,1-2H3,(H,20,21)
InChIKeyJXJZUYAUPLRGAA-UHFFFAOYSA-N
XLogP3.22
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 172992549
[2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] formate
CID 174615107
[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 39369333
3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrazolo[4,3-c]pyridine
CID 153204005
3-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 18439300
3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 10682335
1-[3-(trifluoromethyl)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105141485
1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine
CID 43554040
(5E)-3-propyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]imidazolidine-2,4-dione
CID 126228553
3-[(3-bromophenyl)methyl]-4-phenyl-1,2,4-triazole
CID 115393272
3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 43381303
3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 90251667

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 56719692) is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is Cc1n[nH]c(C)c1Cc1nncn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is JXJZUYAUPLRGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5/c1-9-13(10(2)21-20-9)7-14-22-19-8-23(14)12-5-3-4-11(6-12)15(16,17)18/h3-6,8H,7H2,1-2H3,(H,20,21).
What are the key properties of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 321.31 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 56719692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).