1-[2-(difluoromethoxy)-6-methyl-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine

C15H11F5N4O — CID 169154041

IUPAC1-[2-(difluoromethoxy)-6-methyl-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCc1cc(C(F)(F)F)cc(OC(F)F)c1-c1nnc(N)n2cccc12
InChIInChI=1S/C15H11F5N4O/c1-7-5-8(15(18,19)20)6-10(25-13(16)17)11(7)12-9-3-2-4-24(9)14(21)23-22-12/h2-6,13H,1H3,(H2,21,23)
InChIKeyXPAZMDOJSANBJV-UHFFFAOYSA-N
MW358.27 g/mol
LogP3.91
Rot. Bonds3

About 1-[2-(difluoromethoxy)-6-methyl-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine

1-[2-(difluoromethoxy)-6-methyl-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine (PubChem CID 169154041) has the molecular formula C15H11F5N4O and a molecular weight of 358.27 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-6-methyl-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-6-methyl-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
PubChem CID169154041
Molecular FormulaC15H11F5N4O
Molecular Weight358.27 g/mol
Exact Mass358.09
IUPAC Name1-[2-(difluoromethoxy)-6-methyl-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCc1cc(C(F)(F)F)cc(OC(F)F)c1-c1nnc(N)n2cccc12
InChIInChI=1S/C15H11F5N4O/c1-7-5-8(15(18,19)20)6-10(25-13(16)17)11(7)12-9-3-2-4-24(9)14(21)23-22-12/h2-6,13H,1H3,(H2,21,23)
InChIKeyXPAZMDOJSANBJV-UHFFFAOYSA-N
XLogP3.91
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-6-methyl-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The IUPAC name of 1-[2-(difluoromethoxy)-6-methyl-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine (CID 169154041) is 1-[2-(difluoromethoxy)-6-methyl-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine.
What is the SMILES notation for 1-[2-(difluoromethoxy)-6-methyl-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The canonical SMILES for 1-[2-(difluoromethoxy)-6-methyl-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine is Cc1cc(C(F)(F)F)cc(OC(F)F)c1-c1nnc(N)n2cccc12.
What is the InChIKey of 1-[2-(difluoromethoxy)-6-methyl-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The InChIKey is XPAZMDOJSANBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N4O/c1-7-5-8(15(18,19)20)6-10(25-13(16)17)11(7)12-9-3-2-4-24(9)14(21)23-22-12/h2-6,13H,1H3,(H2,21,23).
What are the key properties of 1-[2-(difluoromethoxy)-6-methyl-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
1-[2-(difluoromethoxy)-6-methyl-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine has a molecular weight of 358.27 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-6-methyl-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine is sourced from PubChem (CID 169154041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).