1-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropan-1-amine

C14H16FN5S2 — CID 4889170

IUPAC1-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1nnc2n1N=C(c1ccc(F)cc1)CS2
InChIInChI=1S/C14H16FN5S2/c1-21-7-6-11(16)13-17-18-14-20(13)19-12(8-22-14)9-2-4-10(15)5-3-9/h2-5,11H,6-8,16H2,1H3
InChIKeyUVQADRYNYQMQQQ-UHFFFAOYSA-N
MW337.45 g/mol
LogP2.53
Rot. Bonds5

About 1-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropan-1-amine

1-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropan-1-amine (PubChem CID 4889170) has the molecular formula C14H16FN5S2 and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name1-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropan-1-amine
PubChem CID4889170
Molecular FormulaC14H16FN5S2
Molecular Weight337.45 g/mol
Exact Mass337.08
IUPAC Name1-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1nnc2n1N=C(c1ccc(F)cc1)CS2
InChIInChI=1S/C14H16FN5S2/c1-21-7-6-11(16)13-17-18-14-20(13)19-12(8-22-14)9-2-4-10(15)5-3-9/h2-5,11H,6-8,16H2,1H3
InChIKeyUVQADRYNYQMQQQ-UHFFFAOYSA-N
XLogP2.53
TPSA69.09 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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of 1-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropan-1-amine (CID 4889170) is 1-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for 1-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for 1-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropan-1-amine is CSCCC(N)c1nnc2n1N=C(c1ccc(F)cc1)CS2.
What is the InChIKey of 1-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropan-1-amine?
The InChIKey is UVQADRYNYQMQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5S2/c1-21-7-6-11(16)13-17-18-14-20(13)19-12(8-22-14)9-2-4-10(15)5-3-9/h2-5,11H,6-8,16H2,1H3.
What are the key properties of 1-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropan-1-amine?
1-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropan-1-amine has a molecular weight of 337.45 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 4889170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).