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

C17H15F6N5O — CID 58243720

IUPAC4-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1ncc(-c2nnc(C(C)(C)Oc3c(F)cc(F)cc3F)n2C)c1C(F)(F)F
InChIInChI=1S/C17H15F6N5O/c1-16(2,29-12-10(19)5-8(18)6-11(12)20)15-26-25-14(27(15)3)9-7-24-28(4)13(9)17(21,22)23/h5-7H,1-4H3
InChIKeyGWTBIHULHWHHMI-UHFFFAOYSA-N
MW419.33 g/mol
LogP3.97
Rot. Bonds4

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

4-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 58243720) has the molecular formula C17H15F6N5O and a molecular weight of 419.33 g/mol. Its IUPAC name is 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID58243720
Molecular FormulaC17H15F6N5O
Molecular Weight419.33 g/mol
Exact Mass419.12
IUPAC Name4-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1ncc(-c2nnc(C(C)(C)Oc3c(F)cc(F)cc3F)n2C)c1C(F)(F)F
InChIInChI=1S/C17H15F6N5O/c1-16(2,29-12-10(19)5-8(18)6-11(12)20)15-26-25-14(27(15)3)9-7-24-28(4)13(9)17(21,22)23/h5-7H,1-4H3
InChIKeyGWTBIHULHWHHMI-UHFFFAOYSA-N
XLogP3.97
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 58243720) is 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is Cn1ncc(-c2nnc(C(C)(C)Oc3c(F)cc(F)cc3F)n2C)c1C(F)(F)F.
What is the InChIKey of 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is GWTBIHULHWHHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N5O/c1-16(2,29-12-10(19)5-8(18)6-11(12)20)15-26-25-14(27(15)3)9-7-24-28(4)13(9)17(21,22)23/h5-7H,1-4H3.
What are the key properties of 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
4-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 419.33 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 58243720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).