[(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]azanium

C14H17FN5S2+ — CID 2030800

IUPAC[(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]azanium
SMILESCC(C)[C@H]([NH3+])c1nnc2sc(SCc3ccccc3F)nn12
InChIInChI=1S/C14H16FN5S2/c1-8(2)11(16)12-17-18-13-20(12)19-14(22-13)21-7-9-5-3-4-6-10(9)15/h3-6,8,11H,7,16H2,1-2H3/p+1/t11-/m0/s1
InChIKeyCCYCYSDHPFNSJN-NSHDSACASA-O
MW338.46 g/mol
LogP2.56
Rot. Bonds5

About [(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]azanium

[(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]azanium (PubChem CID 2030800) has the molecular formula C14H17FN5S2+ and a molecular weight of 338.46 g/mol. Its IUPAC name is [(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]azanium.

Molecular Properties

Compound Name[(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]azanium
PubChem CID2030800
Molecular FormulaC14H17FN5S2+
Molecular Weight338.46 g/mol
Exact Mass338.09
IUPAC Name[(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]azanium
SMILESCC(C)[C@H]([NH3+])c1nnc2sc(SCc3ccccc3F)nn12
InChIInChI=1S/C14H16FN5S2/c1-8(2)11(16)12-17-18-13-20(12)19-14(22-13)21-7-9-5-3-4-6-10(9)15/h3-6,8,11H,7,16H2,1-2H3/p+1/t11-/m0/s1
InChIKeyCCYCYSDHPFNSJN-NSHDSACASA-O
XLogP2.56
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]azanium?
The IUPAC name of [(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]azanium (CID 2030800) is [(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]azanium.
What is the SMILES notation for [(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]azanium?
The canonical SMILES for [(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]azanium is CC(C)[C@H]([NH3+])c1nnc2sc(SCc3ccccc3F)nn12.
What is the InChIKey of [(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]azanium?
The InChIKey is CCYCYSDHPFNSJN-NSHDSACASA-O. The full InChI is InChI=1S/C14H16FN5S2/c1-8(2)11(16)12-17-18-13-20(12)19-14(22-13)21-7-9-5-3-4-6-10(9)15/h3-6,8,11H,7,16H2,1-2H3/p+1/t11-/m0/s1.
What are the key properties of [(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]azanium?
[(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]azanium has a molecular weight of 338.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]azanium is sourced from PubChem (CID 2030800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).