7-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-3H-[1,2]thiazolo[4,5-d]triazin-4-one

C18H11F3N4O2S — CID 135745106

IUPAC7-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-3H-[1,2]thiazolo[4,5-d]triazin-4-one
SMILESO=c1[nH]nnc2c(-c3ccc(OCc4ccccc4)c(C(F)(F)F)c3)nsc12
InChIInChI=1S/C18H11F3N4O2S/c19-18(20,21)12-8-11(14-15-16(28-24-14)17(26)23-25-22-15)6-7-13(12)27-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,22,23,26)
InChIKeyNRDDAMMJSLCCKS-UHFFFAOYSA-N
MW404.37 g/mol
LogP4.04
Rot. Bonds4

About 7-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-3H-[1,2]thiazolo[4,5-d]triazin-4-one

7-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-3H-[1,2]thiazolo[4,5-d]triazin-4-one (PubChem CID 135745106) has the molecular formula C18H11F3N4O2S and a molecular weight of 404.37 g/mol. Its IUPAC name is 7-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-3H-[1,2]thiazolo[4,5-d]triazin-4-one.

Molecular Properties

Compound Name7-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-3H-[1,2]thiazolo[4,5-d]triazin-4-one
PubChem CID135745106
Molecular FormulaC18H11F3N4O2S
Molecular Weight404.37 g/mol
Exact Mass404.06
IUPAC Name7-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-3H-[1,2]thiazolo[4,5-d]triazin-4-one
SMILESO=c1[nH]nnc2c(-c3ccc(OCc4ccccc4)c(C(F)(F)F)c3)nsc12
InChIInChI=1S/C18H11F3N4O2S/c19-18(20,21)12-8-11(14-15-16(28-24-14)17(26)23-25-22-15)6-7-13(12)27-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,22,23,26)
InChIKeyNRDDAMMJSLCCKS-UHFFFAOYSA-N
XLogP4.04
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-3H-[1,2]thiazolo[4,5-d]triazin-4-one with MolForge

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Related Compounds

(2S)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propan-1-ol
CID 58724987
2-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridin-3-ol
CID 141199162
(2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 25008262
(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid
CID 25008261
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
methanol;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174530188
8-phenyl-3H-pyrido[3,4-d]triazin-4-one;8-[3-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]triazin-4-one
CID 161282504
1-phenyl-3-[[2-(trifluoromethyl)phenoxy]methyl]benzene
CID 91062970
4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one
CID 110187327
benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
CID 3177741
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462
N-[[4-phenylmethoxy-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 63319851

Frequently Asked Questions

What is the IUPAC name of 7-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-3H-[1,2]thiazolo[4,5-d]triazin-4-one?
The IUPAC name of 7-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-3H-[1,2]thiazolo[4,5-d]triazin-4-one (CID 135745106) is 7-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-3H-[1,2]thiazolo[4,5-d]triazin-4-one.
What is the SMILES notation for 7-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-3H-[1,2]thiazolo[4,5-d]triazin-4-one?
The canonical SMILES for 7-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-3H-[1,2]thiazolo[4,5-d]triazin-4-one is O=c1[nH]nnc2c(-c3ccc(OCc4ccccc4)c(C(F)(F)F)c3)nsc12.
What is the InChIKey of 7-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-3H-[1,2]thiazolo[4,5-d]triazin-4-one?
The InChIKey is NRDDAMMJSLCCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O2S/c19-18(20,21)12-8-11(14-15-16(28-24-14)17(26)23-25-22-15)6-7-13(12)27-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,22,23,26).
What are the key properties of 7-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-3H-[1,2]thiazolo[4,5-d]triazin-4-one?
7-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-3H-[1,2]thiazolo[4,5-d]triazin-4-one has a molecular weight of 404.37 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-3H-[1,2]thiazolo[4,5-d]triazin-4-one is sourced from PubChem (CID 135745106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).