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

C18H20F3N5O — CID 58244164

IUPAC3-(2-ethyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCCn1nc(C)cc1-c1nnc(C(C)(C)Oc2c(F)cc(F)cc2F)n1C
InChIInChI=1S/C18H20F3N5O/c1-6-26-14(7-10(2)24-26)16-22-23-17(25(16)5)18(3,4)27-15-12(20)8-11(19)9-13(15)21/h7-9H,6H2,1-5H3
InChIKeyCWXQSHHHMBGMDE-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.74
Rot. Bonds5

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

3-(2-ethyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 58244164) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 3-(2-ethyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-ethyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID58244164
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name3-(2-ethyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCCn1nc(C)cc1-c1nnc(C(C)(C)Oc2c(F)cc(F)cc2F)n1C
InChIInChI=1S/C18H20F3N5O/c1-6-26-14(7-10(2)24-26)16-22-23-17(25(16)5)18(3,4)27-15-12(20)8-11(19)9-13(15)21/h7-9H,6H2,1-5H3
InChIKeyCWXQSHHHMBGMDE-UHFFFAOYSA-N
XLogP3.74
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 3-(2-ethyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 58244164) is 3-(2-ethyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-ethyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-(2-ethyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is CCn1nc(C)cc1-c1nnc(C(C)(C)Oc2c(F)cc(F)cc2F)n1C.
What is the InChIKey of 3-(2-ethyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is CWXQSHHHMBGMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O/c1-6-26-14(7-10(2)24-26)16-22-23-17(25(16)5)18(3,4)27-15-12(20)8-11(19)9-13(15)21/h7-9H,6H2,1-5H3.
What are the key properties of 3-(2-ethyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
3-(2-ethyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 379.39 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-5-methylpyrazol-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 58244164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).