(1S)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropan-1-amine;hydrochloride

C14H17Cl2N5S — CID 24747670

IUPAC(1S)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropan-1-amine;hydrochloride
SMILESCC(C)[C@H](N)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2.Cl
InChIInChI=1S/C14H16ClN5S.ClH/c1-8(2)12(16)13-17-18-14-20(13)19-11(7-21-14)9-3-5-10(15)6-4-9;/h3-6,8,12H,7,16H2,1-2H3;1H/t12-;/m0./s1
InChIKeyCMGSUBGXRJJTTC-YDALLXLXSA-N
MW358.30 g/mol
LogP3.37
Rot. Bonds3

About (1S)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropan-1-amine;hydrochloride

(1S)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropan-1-amine;hydrochloride (PubChem CID 24747670) has the molecular formula C14H17Cl2N5S and a molecular weight of 358.30 g/mol. Its IUPAC name is (1S)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropan-1-amine;hydrochloride
PubChem CID24747670
Molecular FormulaC14H17Cl2N5S
Molecular Weight358.30 g/mol
Exact Mass357.06
IUPAC Name(1S)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropan-1-amine;hydrochloride
SMILESCC(C)[C@H](N)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2.Cl
InChIInChI=1S/C14H16ClN5S.ClH/c1-8(2)12(16)13-17-18-14-20(13)19-11(7-21-14)9-3-5-10(15)6-4-9;/h3-6,8,12H,7,16H2,1-2H3;1H/t12-;/m0./s1
InChIKeyCMGSUBGXRJJTTC-YDALLXLXSA-N
XLogP3.37
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropan-1-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropan-1-amine;hydrochloride (CID 24747670) is (1S)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropan-1-amine;hydrochloride is CC(C)[C@H](N)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2.Cl.
What is the InChIKey of (1S)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropan-1-amine;hydrochloride?
The InChIKey is CMGSUBGXRJJTTC-YDALLXLXSA-N. The full InChI is InChI=1S/C14H16ClN5S.ClH/c1-8(2)12(16)13-17-18-14-20(13)19-11(7-21-14)9-3-5-10(15)6-4-9;/h3-6,8,12H,7,16H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropan-1-amine;hydrochloride?
(1S)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropan-1-amine;hydrochloride has a molecular weight of 358.30 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 24747670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).