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

C20H22F3N5O — CID 58243577

IUPAC5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole
SMILESCCn1c(C2CCc3[nH]ncc3C2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C20H22F3N5O/c1-4-28-18(11-5-6-16-12(7-11)10-24-25-16)26-27-19(28)20(2,3)29-17-14(22)8-13(21)9-15(17)23/h8-11H,4-7H2,1-3H3,(H,24,25)
InChIKeyIZHDFNCXPUUBQU-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.03
Rot. Bonds5

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

5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 58243577) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 5-[4-ethyl-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-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole
PubChem CID58243577
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole
SMILESCCn1c(C2CCc3[nH]ncc3C2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C20H22F3N5O/c1-4-28-18(11-5-6-16-12(7-11)10-24-25-16)26-27-19(28)20(2,3)29-17-14(22)8-13(21)9-15(17)23/h8-11H,4-7H2,1-3H3,(H,24,25)
InChIKeyIZHDFNCXPUUBQU-UHFFFAOYSA-N
XLogP4.03
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole (CID 58243577) is 5-[4-ethyl-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-ethyl-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-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole is CCn1c(C2CCc3[nH]ncc3C2)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]-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is IZHDFNCXPUUBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-4-28-18(11-5-6-16-12(7-11)10-24-25-16)26-27-19(28)20(2,3)29-17-14(22)8-13(21)9-15(17)23/h8-11H,4-7H2,1-3H3,(H,24,25).
What are the key properties of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole?
5-[4-ethyl-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 405.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 58243577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).