2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol

C19H20F3N7O3S — CID 177221617

IUPAC2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccn2nc(N3CCN4[C@@](C)(CNS4(=O)=O)C3)nc2n1
InChIInChI=1S/C19H20F3N7O3S/c1-11-7-12(19(20,21)22)8-14(30)15(11)13-3-4-28-16(24-13)25-17(26-28)27-5-6-29-18(2,10-27)9-23-33(29,31)32/h3-4,7-8,23,30H,5-6,9-10H2,1-2H3/t18-/m0/s1
InChIKeyZDHNXVSBUCRTDP-SFHVURJKSA-N
MW483.48 g/mol
LogP1.55
Rot. Bonds2

About 2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol

2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 177221617) has the molecular formula C19H20F3N7O3S and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID177221617
Molecular FormulaC19H20F3N7O3S
Molecular Weight483.48 g/mol
Exact Mass483.13
IUPAC Name2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccn2nc(N3CCN4[C@@](C)(CNS4(=O)=O)C3)nc2n1
InChIInChI=1S/C19H20F3N7O3S/c1-11-7-12(19(20,21)22)8-14(30)15(11)13-3-4-28-16(24-13)25-17(26-28)27-5-6-29-18(2,10-27)9-23-33(29,31)32/h3-4,7-8,23,30H,5-6,9-10H2,1-2H3/t18-/m0/s1
InChIKeyZDHNXVSBUCRTDP-SFHVURJKSA-N
XLogP1.55
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol with MolForge

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Related Compounds

4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 177221630
4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 177221673
3-methyl-2-[7-(oxetan-3-yl)-2-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-5-(trifluoromethyl)phenol
CID 177019237
ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol
CID 177136418
3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid
CID 170171974
CID 177019247
CID 177019247
(5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one
CID 176821623
acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine
CID 177136430
5-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-3-methyl-3-azabicyclo[3.1.0]hexan-2-one
CID 177136386
3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177105946
2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 105490436
3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
CID 177223166

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 177221617) is 2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccn2nc(N3CCN4[C@@](C)(CNS4(=O)=O)C3)nc2n1.
What is the InChIKey of 2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is ZDHNXVSBUCRTDP-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20F3N7O3S/c1-11-7-12(19(20,21)22)8-14(30)15(11)13-3-4-28-16(24-13)25-17(26-28)27-5-6-29-18(2,10-27)9-23-33(29,31)32/h3-4,7-8,23,30H,5-6,9-10H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 483.48 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 177221617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).