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

C16H13F6N5O — CID 56941970

IUPAC4-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2cn[nH]c2C(F)(F)F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C16H13F6N5O/c1-15(2,28-11-9(18)4-7(17)5-10(11)19)14-26-25-13(27(14)3)8-6-23-24-12(8)16(20,21)22/h4-6H,1-3H3,(H,23,24)
InChIKeyPXFLBRNOLCGGGK-UHFFFAOYSA-N
MW405.30 g/mol
LogP3.96
Rot. Bonds4

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

4-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 56941970) has the molecular formula C16H13F6N5O and a molecular weight of 405.30 g/mol. Its IUPAC name is 4-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID56941970
Molecular FormulaC16H13F6N5O
Molecular Weight405.30 g/mol
Exact Mass405.10
IUPAC Name4-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2cn[nH]c2C(F)(F)F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C16H13F6N5O/c1-15(2,28-11-9(18)4-7(17)5-10(11)19)14-26-25-13(27(14)3)8-6-23-24-12(8)16(20,21)22/h4-6H,1-3H3,(H,23,24)
InChIKeyPXFLBRNOLCGGGK-UHFFFAOYSA-N
XLogP3.96
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 56941970) is 4-methyl-3-[5-(trifluoromethyl)-1H-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-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is Cn1c(-c2cn[nH]c2C(F)(F)F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 4-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is PXFLBRNOLCGGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6N5O/c1-15(2,28-11-9(18)4-7(17)5-10(11)19)14-26-25-13(27(14)3)8-6-23-24-12(8)16(20,21)22/h4-6H,1-3H3,(H,23,24).
What are the key properties of 4-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
4-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 405.30 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 56941970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).