2-methylsulfanyl-6-prop-1-en-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one

C15H11F3N4OS — CID 171806631

IUPAC2-methylsulfanyl-6-prop-1-en-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one
SMILESC=C(C)c1nc2c(=O)[nH]c(SC)nn2c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H11F3N4OS/c1-6(2)11-12(7-4-8(16)10(18)9(17)5-7)22-13(19-11)14(23)20-15(21-22)24-3/h4-5H,1H2,2-3H3,(H,20,21,23)
InChIKeyAXAHGIUZGQFXEX-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.26
Rot. Bonds3

About 2-methylsulfanyl-6-prop-1-en-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one

2-methylsulfanyl-6-prop-1-en-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one (PubChem CID 171806631) has the molecular formula C15H11F3N4OS and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-methylsulfanyl-6-prop-1-en-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-6-prop-1-en-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one
PubChem CID171806631
Molecular FormulaC15H11F3N4OS
Molecular Weight352.34 g/mol
Exact Mass352.06
IUPAC Name2-methylsulfanyl-6-prop-1-en-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one
SMILESC=C(C)c1nc2c(=O)[nH]c(SC)nn2c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H11F3N4OS/c1-6(2)11-12(7-4-8(16)10(18)9(17)5-7)22-13(19-11)14(23)20-15(21-22)24-3/h4-5H,1H2,2-3H3,(H,20,21,23)
InChIKeyAXAHGIUZGQFXEX-UHFFFAOYSA-N
XLogP3.26
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-prop-1-en-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-methylsulfanyl-6-prop-1-en-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one (CID 171806631) is 2-methylsulfanyl-6-prop-1-en-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-methylsulfanyl-6-prop-1-en-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-methylsulfanyl-6-prop-1-en-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one is C=C(C)c1nc2c(=O)[nH]c(SC)nn2c1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-methylsulfanyl-6-prop-1-en-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is AXAHGIUZGQFXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4OS/c1-6(2)11-12(7-4-8(16)10(18)9(17)5-7)22-13(19-11)14(23)20-15(21-22)24-3/h4-5H,1H2,2-3H3,(H,20,21,23).
What are the key properties of 2-methylsulfanyl-6-prop-1-en-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one?
2-methylsulfanyl-6-prop-1-en-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 352.34 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-prop-1-en-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 171806631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).