5-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole

C21H22F3N5O — CID 58243903

IUPAC5-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole
SMILESCC(C)(Oc1c(F)cc(F)cc1F)c1nnc(C2CCc3[nH]ncc3C2)n1C1CC1
InChIInChI=1S/C21H22F3N5O/c1-21(2,30-18-15(23)8-13(22)9-16(18)24)20-28-27-19(29(20)14-4-5-14)11-3-6-17-12(7-11)10-25-26-17/h8-11,14H,3-7H2,1-2H3,(H,25,26)
InChIKeyIXWZMYCQKRZWKC-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.34
Rot. Bonds5

About 5-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole

5-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 58243903) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 5-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name5-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole
PubChem CID58243903
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name5-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole
SMILESCC(C)(Oc1c(F)cc(F)cc1F)c1nnc(C2CCc3[nH]ncc3C2)n1C1CC1
InChIInChI=1S/C21H22F3N5O/c1-21(2,30-18-15(23)8-13(22)9-16(18)24)20-28-27-19(29(20)14-4-5-14)11-3-6-17-12(7-11)10-25-26-17/h8-11,14H,3-7H2,1-2H3,(H,25,26)
InChIKeyIXWZMYCQKRZWKC-UHFFFAOYSA-N
XLogP4.34
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of 5-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole (CID 58243903) is 5-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for 5-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for 5-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole is CC(C)(Oc1c(F)cc(F)cc1F)c1nnc(C2CCc3[nH]ncc3C2)n1C1CC1.
What is the InChIKey of 5-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is IXWZMYCQKRZWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-21(2,30-18-15(23)8-13(22)9-16(18)24)20-28-27-19(29(20)14-4-5-14)11-3-6-17-12(7-11)10-25-26-17/h8-11,14H,3-7H2,1-2H3,(H,25,26).
What are the key properties of 5-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole?
5-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 417.44 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 58243903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).