3-[3,4-bis(fluoromethoxy)phenyl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole

C21H21F2N5O2 — CID 11441339

IUPAC3-[3,4-bis(fluoromethoxy)phenyl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
SMILESCC(C)Cc1nc(-c2ccc3[nH]nc(-c4ccc(OCF)c(OCF)c4)c3c2)n[nH]1
InChIInChI=1S/C21H21F2N5O2/c1-12(2)7-19-24-21(28-26-19)14-3-5-16-15(8-14)20(27-25-16)13-4-6-17(29-10-22)18(9-13)30-11-23/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,25,27)(H,24,26,28)
InChIKeyJWEXCGSXXMUAFR-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.83
Rot. Bonds8

About 3-[3,4-bis(fluoromethoxy)phenyl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole

3-[3,4-bis(fluoromethoxy)phenyl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole (PubChem CID 11441339) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 3-[3,4-bis(fluoromethoxy)phenyl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole.

Molecular Properties

Compound Name3-[3,4-bis(fluoromethoxy)phenyl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
PubChem CID11441339
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name3-[3,4-bis(fluoromethoxy)phenyl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
SMILESCC(C)Cc1nc(-c2ccc3[nH]nc(-c4ccc(OCF)c(OCF)c4)c3c2)n[nH]1
InChIInChI=1S/C21H21F2N5O2/c1-12(2)7-19-24-21(28-26-19)14-3-5-16-15(8-14)20(27-25-16)13-4-6-17(29-10-22)18(9-13)30-11-23/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,25,27)(H,24,26,28)
InChIKeyJWEXCGSXXMUAFR-UHFFFAOYSA-N
XLogP4.83
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(fluoromethoxy)phenyl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The IUPAC name of 3-[3,4-bis(fluoromethoxy)phenyl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole (CID 11441339) is 3-[3,4-bis(fluoromethoxy)phenyl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole.
What is the SMILES notation for 3-[3,4-bis(fluoromethoxy)phenyl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The canonical SMILES for 3-[3,4-bis(fluoromethoxy)phenyl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole is CC(C)Cc1nc(-c2ccc3[nH]nc(-c4ccc(OCF)c(OCF)c4)c3c2)n[nH]1.
What is the InChIKey of 3-[3,4-bis(fluoromethoxy)phenyl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The InChIKey is JWEXCGSXXMUAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-12(2)7-19-24-21(28-26-19)14-3-5-16-15(8-14)20(27-25-16)13-4-6-17(29-10-22)18(9-13)30-11-23/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,25,27)(H,24,26,28).
What are the key properties of 3-[3,4-bis(fluoromethoxy)phenyl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
3-[3,4-bis(fluoromethoxy)phenyl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole has a molecular weight of 413.43 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(fluoromethoxy)phenyl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole is sourced from PubChem (CID 11441339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).