2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate

C20H17F3N8O3 — CID 171349864

IUPAC2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCc1ncc(Cn2cc(CCOC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)nn2)c(N)n1
InChIInChI=1S/C20H17F3N8O3/c1-11-25-8-14(16(24)26-11)9-31-10-15(28-30-31)5-6-33-18(32)13-4-2-3-12(7-13)17-27-19(34-29-17)20(21,22)23/h2-4,7-8,10H,5-6,9H2,1H3,(H2,24,25,26)
InChIKeyZSHOFRFHVPPXBV-UHFFFAOYSA-N
MW474.40 g/mol
LogP2.48
Rot. Bonds7

About 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate

2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 171349864) has the molecular formula C20H17F3N8O3 and a molecular weight of 474.40 g/mol. Its IUPAC name is 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Name2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID171349864
Molecular FormulaC20H17F3N8O3
Molecular Weight474.40 g/mol
Exact Mass474.14
IUPAC Name2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCc1ncc(Cn2cc(CCOC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)nn2)c(N)n1
InChIInChI=1S/C20H17F3N8O3/c1-11-25-8-14(16(24)26-11)9-31-10-15(28-30-31)5-6-33-18(32)13-4-2-3-12(7-13)17-27-19(34-29-17)20(21,22)23/h2-4,7-8,10H,5-6,9H2,1H3,(H2,24,25,26)
InChIKeyZSHOFRFHVPPXBV-UHFFFAOYSA-N
XLogP2.48
TPSA147.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 171355611
ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate
CID 164540086
N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide
CID 90276764
tert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate
CID 158991661
N-[3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propyl]-2-methoxybenzamide
CID 171349979
ethyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429626
2-methyl-5-[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine
CID 127030523
2-methyl-5-[[4-[(2-nitrophenoxy)methyl]triazol-1-yl]methyl]pyrimidin-4-amine
CID 57393357
ethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate
CID 162676778
N-methoxy-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]acetamide
CID 158004258
propyl 1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carboxylate
CID 137407862
3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 107921120

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate (CID 171349864) is 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate is Cc1ncc(Cn2cc(CCOC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)nn2)c(N)n1.
What is the InChIKey of 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is ZSHOFRFHVPPXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8O3/c1-11-25-8-14(16(24)26-11)9-31-10-15(28-30-31)5-6-33-18(32)13-4-2-3-12(7-13)17-27-19(34-29-17)20(21,22)23/h2-4,7-8,10H,5-6,9H2,1H3,(H2,24,25,26).
What are the key properties of 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate?
2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 474.40 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 171349864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).