2-[3-[(4-fluorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate

C19H14FN4O2S- — CID 85027551

IUPAC2-[3-[(4-fluorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate
SMILESO=C([O-])CC1Sc2nnc(Cc3ccc(F)cc3)n2N=C1c1ccccc1
InChIInChI=1S/C19H15FN4O2S/c20-14-8-6-12(7-9-14)10-16-21-22-19-24(16)23-18(13-4-2-1-3-5-13)15(27-19)11-17(25)26/h1-9,15H,10-11H2,(H,25,26)/p-1
InChIKeyKKHUAAKKPNBHHQ-UHFFFAOYSA-M
MW381.41 g/mol
LogP1.87
Rot. Bonds5

About 2-[3-[(4-fluorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate

2-[3-[(4-fluorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate (PubChem CID 85027551) has the molecular formula C19H14FN4O2S- and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate
PubChem CID85027551
Molecular FormulaC19H14FN4O2S-
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate
SMILESO=C([O-])CC1Sc2nnc(Cc3ccc(F)cc3)n2N=C1c1ccccc1
InChIInChI=1S/C19H15FN4O2S/c20-14-8-6-12(7-9-14)10-16-21-22-19-24(16)23-18(13-4-2-1-3-5-13)15(27-19)11-17(25)26/h1-9,15H,10-11H2,(H,25,26)/p-1
InChIKeyKKHUAAKKPNBHHQ-UHFFFAOYSA-M
XLogP1.87
TPSA83.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate (CID 85027551) is 2-[3-[(4-fluorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate is O=C([O-])CC1Sc2nnc(Cc3ccc(F)cc3)n2N=C1c1ccccc1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate?
The InChIKey is KKHUAAKKPNBHHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15FN4O2S/c20-14-8-6-12(7-9-14)10-16-21-22-19-24(16)23-18(13-4-2-1-3-5-13)15(27-19)11-17(25)26/h1-9,15H,10-11H2,(H,25,26)/p-1.
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate?
2-[3-[(4-fluorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate has a molecular weight of 381.41 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate is sourced from PubChem (CID 85027551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).