3-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

C20H24F3N5O — CID 58244009

IUPAC3-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCc1cc(-c2nnc(C(C)(C)Oc3c(F)cc(F)cc3F)n2C)n(C(C)(C)C)n1
InChIInChI=1S/C20H24F3N5O/c1-11-8-15(28(26-11)19(2,3)4)17-24-25-18(27(17)7)20(5,6)29-16-13(22)9-12(21)10-14(16)23/h8-10H,1-7H3
InChIKeyGLBABBRVOQOPEQ-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.47
Rot. Bonds4

About 3-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

3-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 58244009) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is 3-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID58244009
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name3-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCc1cc(-c2nnc(C(C)(C)Oc3c(F)cc(F)cc3F)n2C)n(C(C)(C)C)n1
InChIInChI=1S/C20H24F3N5O/c1-11-8-15(28(26-11)19(2,3)4)17-24-25-18(27(17)7)20(5,6)29-16-13(22)9-12(21)10-14(16)23/h8-10H,1-7H3
InChIKeyGLBABBRVOQOPEQ-UHFFFAOYSA-N
XLogP4.47
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 3-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 58244009) is 3-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is Cc1cc(-c2nnc(C(C)(C)Oc3c(F)cc(F)cc3F)n2C)n(C(C)(C)C)n1.
What is the InChIKey of 3-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is GLBABBRVOQOPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O/c1-11-8-15(28(26-11)19(2,3)4)17-24-25-18(27(17)7)20(5,6)29-16-13(22)9-12(21)10-14(16)23/h8-10H,1-7H3.
What are the key properties of 3-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
3-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 407.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 58244009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).