3-[5-methyl-1-[(2-methyl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole

C20H16F3N5O2 — CID 144580694

IUPAC3-[5-methyl-1-[(2-methyl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESCc1cc(Cn2nc(-c3cc(-c4ccc(OC(F)(F)F)cc4)on3)nc2C)ccn1
InChIInChI=1S/C20H16F3N5O2/c1-12-9-14(7-8-24-12)11-28-13(2)25-19(26-28)17-10-18(30-27-17)15-3-5-16(6-4-15)29-20(21,22)23/h3-10H,11H2,1-2H3
InChIKeyWFESFDFUIRFVIR-UHFFFAOYSA-N
MW415.38 g/mol
LogP4.56
Rot. Bonds5

About 3-[5-methyl-1-[(2-methyl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole

3-[5-methyl-1-[(2-methyl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole (PubChem CID 144580694) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 3-[5-methyl-1-[(2-methyl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[5-methyl-1-[(2-methyl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
PubChem CID144580694
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Name3-[5-methyl-1-[(2-methyl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESCc1cc(Cn2nc(-c3cc(-c4ccc(OC(F)(F)F)cc4)on3)nc2C)ccn1
InChIInChI=1S/C20H16F3N5O2/c1-12-9-14(7-8-24-12)11-28-13(2)25-19(26-28)17-10-18(30-27-17)15-3-5-16(6-4-15)29-20(21,22)23/h3-10H,11H2,1-2H3
InChIKeyWFESFDFUIRFVIR-UHFFFAOYSA-N
XLogP4.56
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-(2,3-Difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-5-(4-propoxyphenyl)isoxazole
CID 57616136
3-[3-(5-Fluoro-4-methoxypyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 71622289
N-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 137657501
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-methoxybenzamide
CID 68642404
7-[1-[(2-Fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-(4-methoxyphenyl)-4,4-dimethylpyrimido[4,5-d][1,3]oxazine
CID 68643353
3-{1-[5-(2-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine-3-carbonyl]pyrrolidin-2-YL}-5-methyl-1,2-oxazole
CID 50809128
2-(2,3-Difluoro-phenyl)-5-[3-(4-fluoro-2-trifluoromethoxy-phenyl)-isoxazol-5-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 25204399
5-[5-Methyl-1-(pyridin-4-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 46212492
5-[5-Methyl-1-(pyridin-3-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 46215739
5-[5-Methyl-1-[(6-methylpyridin-3-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 46215740
3-[[2-(2,3-Difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-5-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 46840382
2-(2,3-Difluoro-phenyl)-5-[5-(4-trifluoromethoxy-phenyl)-isoxazol-3-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 57616097

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-1-[(2-methyl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?
The IUPAC name of 3-[5-methyl-1-[(2-methyl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole (CID 144580694) is 3-[5-methyl-1-[(2-methyl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole.
What is the SMILES notation for 3-[5-methyl-1-[(2-methyl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?
The canonical SMILES for 3-[5-methyl-1-[(2-methyl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole is Cc1cc(Cn2nc(-c3cc(-c4ccc(OC(F)(F)F)cc4)on3)nc2C)ccn1.
What is the InChIKey of 3-[5-methyl-1-[(2-methyl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?
The InChIKey is WFESFDFUIRFVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c1-12-9-14(7-8-24-12)11-28-13(2)25-19(26-28)17-10-18(30-27-17)15-3-5-16(6-4-15)29-20(21,22)23/h3-10H,11H2,1-2H3.
What are the key properties of 3-[5-methyl-1-[(2-methyl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?
3-[5-methyl-1-[(2-methyl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole has a molecular weight of 415.38 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-1-[(2-methyl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 144580694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).