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

C20H24F3N5O — CID 58243550

IUPAC3-(3-tert-butyl-1-methylpyrazol-5-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1nc(C(C)(C)C)cc1-c1nnc(C(C)(C)Oc2c(F)cc(F)cc2F)n1C
InChIInChI=1S/C20H24F3N5O/c1-19(2,3)15-10-14(28(7)26-15)17-24-25-18(27(17)6)20(4,5)29-16-12(22)8-11(21)9-13(16)23/h8-10H,1-7H3
InChIKeyDTCDVMXMTAAMGQ-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.24
Rot. Bonds4

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

3-(3-tert-butyl-1-methylpyrazol-5-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 58243550) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is 3-(3-tert-butyl-1-methylpyrazol-5-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-tert-butyl-1-methylpyrazol-5-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID58243550
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name3-(3-tert-butyl-1-methylpyrazol-5-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1nc(C(C)(C)C)cc1-c1nnc(C(C)(C)Oc2c(F)cc(F)cc2F)n1C
InChIInChI=1S/C20H24F3N5O/c1-19(2,3)15-10-14(28(7)26-15)17-24-25-18(27(17)6)20(4,5)29-16-12(22)8-11(21)9-13(16)23/h8-10H,1-7H3
InChIKeyDTCDVMXMTAAMGQ-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1-methylpyrazol-5-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 3-(3-tert-butyl-1-methylpyrazol-5-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 58243550) is 3-(3-tert-butyl-1-methylpyrazol-5-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(3-tert-butyl-1-methylpyrazol-5-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-(3-tert-butyl-1-methylpyrazol-5-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is Cn1nc(C(C)(C)C)cc1-c1nnc(C(C)(C)Oc2c(F)cc(F)cc2F)n1C.
What is the InChIKey of 3-(3-tert-butyl-1-methylpyrazol-5-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is DTCDVMXMTAAMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O/c1-19(2,3)15-10-14(28(7)26-15)17-24-25-18(27(17)6)20(4,5)29-16-12(22)8-11(21)9-13(16)23/h8-10H,1-7H3.
What are the key properties of 3-(3-tert-butyl-1-methylpyrazol-5-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
3-(3-tert-butyl-1-methylpyrazol-5-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 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1-methylpyrazol-5-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 58243550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).