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

C14H16FN5S2 — CID 2030801

IUPAC(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropan-1-amine
SMILESCC(C)[C@H](N)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/t11-/m0/s1
InChIKeyCCYCYSDHPFNSJN-NSHDSACASA-N
MW337.45 g/mol
LogP3.27
Rot. Bonds5

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

(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropan-1-amine (PubChem CID 2030801) has the molecular formula C14H16FN5S2 and a molecular weight of 337.45 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-methylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropan-1-amine
PubChem CID2030801
Molecular FormulaC14H16FN5S2
Molecular Weight337.45 g/mol
Exact Mass337.08
IUPAC Name(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropan-1-amine
SMILESCC(C)[C@H](N)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/t11-/m0/s1
InChIKeyCCYCYSDHPFNSJN-NSHDSACASA-N
XLogP3.27
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-methylpropan-1-amine?
The IUPAC name of (1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropan-1-amine (CID 2030801) is (1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropan-1-amine.
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-methylpropan-1-amine?
The canonical SMILES for (1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropan-1-amine is CC(C)[C@H](N)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-methylpropan-1-amine?
The InChIKey is CCYCYSDHPFNSJN-NSHDSACASA-N. 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/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-methylpropan-1-amine?
(1S)-1-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropan-1-amine has a molecular weight of 337.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylpropan-1-amine is sourced from PubChem (CID 2030801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).