2-(2-Ethoxyphenyl)-5-methyl-7-propyl-imidazo[5,1-f][1,2,4]triazine-4(1H)-thione - CAS 912576-44-4

Name: 2-(2-Ethoxyphenyl)-5-methyl-7-propyl-imidazo[5,1-f][1,2,4]triazine-4(1H)-thione
Brand: BOC Sciences
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Catalog:	BB065991
Product Name:	2-(2-Ethoxyphenyl)-5-methyl-7-propyl-imidazo[5,1-f][1,2,4]triazine-4(1H)-thione
CAS:	912576-44-4
Synonyms:	2-(2-Ethoxyphenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazine-4(1H)-thione; 2-(2-ethoxy)-phenyl-5-methyl-7-n-propyl-3H-imidazolo[5,1-f][1,2,4]triazine-4-thione; 2-(2-ethoxyphenyl)-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazine-4-thione

Technical Data

IUPAC Name:	2-(2-ethoxyphenyl)-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazine-4-thione
Description:	2-(2-Ethoxyphenyl)-5-methyl-7-propyl-imidazo[5,1-f][1,2,4]triazine-4(1H)-thione is an intermediate in the synthesis of Hydroxythiovardenafil (H963400), a hydroxylated thiol analogue of PDE 5 inhibitor Vardenafil (H995300).
Molecular Weight:	328.43
Molecular Formula:	C17H20N4OS
Canonical SMILES:	CCCC1=NC(=C2N1NC(=NC2=S)C3=CC=CC=C3OCC)C
InChI:	InChI=1S/C17H20N4OS/c1-4-8-14-18-11(3)15-17(23)19-16(20-21(14)15)12-9-6-7-10-13(12)22-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20,23)
InChI Key:	IWDBQZUJYMEUCF-UHFFFAOYSA-N
Melting Point:	165-167°C
Solubility:	DMSO (Slightly), Methanol (Slightly, Heated)
Appearance:	Light Yellow to Yellow Solid
Storage:	4°C

Complexity:	470
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	328.13578245
Formal Charge:	0
Heavy Atom Count:	23
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	328.13578245
Rotatable Bond Count:	5
Topological Polar Surface Area:	83.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7