5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-methyl-4,5,6,7-tetrahydroindazole

C21H24F3N5O — CID 58243531

IUPAC5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-methyl-4,5,6,7-tetrahydroindazole
SMILESCCn1c(C2CCc3c(cnn3C)C2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C21H24F3N5O/c1-5-29-19(12-6-7-17-13(8-12)11-25-28(17)4)26-27-20(29)21(2,3)30-18-15(23)9-14(22)10-16(18)24/h9-12H,5-8H2,1-4H3
InChIKeyBUCMUUHWGLMFEU-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.04
Rot. Bonds5

About 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-methyl-4,5,6,7-tetrahydroindazole

5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-methyl-4,5,6,7-tetrahydroindazole (PubChem CID 58243531) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-methyl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-methyl-4,5,6,7-tetrahydroindazole
PubChem CID58243531
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-methyl-4,5,6,7-tetrahydroindazole
SMILESCCn1c(C2CCc3c(cnn3C)C2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C21H24F3N5O/c1-5-29-19(12-6-7-17-13(8-12)11-25-28(17)4)26-27-20(29)21(2,3)30-18-15(23)9-14(22)10-16(18)24/h9-12H,5-8H2,1-4H3
InChIKeyBUCMUUHWGLMFEU-UHFFFAOYSA-N
XLogP4.04
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-methyl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-methyl-4,5,6,7-tetrahydroindazole (CID 58243531) is 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-methyl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-methyl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-methyl-4,5,6,7-tetrahydroindazole is CCn1c(C2CCc3c(cnn3C)C2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-methyl-4,5,6,7-tetrahydroindazole?
The InChIKey is BUCMUUHWGLMFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-5-29-19(12-6-7-17-13(8-12)11-25-28(17)4)26-27-20(29)21(2,3)30-18-15(23)9-14(22)10-16(18)24/h9-12H,5-8H2,1-4H3.
What are the key properties of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-methyl-4,5,6,7-tetrahydroindazole?
5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-methyl-4,5,6,7-tetrahydroindazole has a molecular weight of 419.45 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-methyl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 58243531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).