(1S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-phenylethanamine

C18H17N5S2 — CID 666671

IUPAC(1S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-phenylethanamine
SMILESN[C@@H](Cc1ccccc1)c1nnc2sc(SCc3ccccc3)nn12
InChIInChI=1S/C18H17N5S2/c19-15(11-13-7-3-1-4-8-13)16-20-21-17-23(16)22-18(25-17)24-12-14-9-5-2-6-10-14/h1-10,15H,11-12,19H2/t15-/m0/s1
InChIKeyNGXPYAVHTWHOGY-HNNXBMFYSA-N
MW367.50 g/mol
LogP3.72
Rot. Bonds6

About (1S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-phenylethanamine

(1S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-phenylethanamine (PubChem CID 666671) has the molecular formula C18H17N5S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is (1S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-phenylethanamine.

Molecular Properties

Compound Name(1S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-phenylethanamine
PubChem CID666671
Molecular FormulaC18H17N5S2
Molecular Weight367.50 g/mol
Exact Mass367.09
IUPAC Name(1S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-phenylethanamine
SMILESN[C@@H](Cc1ccccc1)c1nnc2sc(SCc3ccccc3)nn12
InChIInChI=1S/C18H17N5S2/c19-15(11-13-7-3-1-4-8-13)16-20-21-17-23(16)22-18(25-17)24-12-14-9-5-2-6-10-14/h1-10,15H,11-12,19H2/t15-/m0/s1
InChIKeyNGXPYAVHTWHOGY-HNNXBMFYSA-N
XLogP3.72
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-phenylethanamine?
The IUPAC name of (1S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-phenylethanamine (CID 666671) is (1S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-phenylethanamine.
What is the SMILES notation for (1S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-phenylethanamine?
The canonical SMILES for (1S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-phenylethanamine is N[C@@H](Cc1ccccc1)c1nnc2sc(SCc3ccccc3)nn12.
What is the InChIKey of (1S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-phenylethanamine?
The InChIKey is NGXPYAVHTWHOGY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N5S2/c19-15(11-13-7-3-1-4-8-13)16-20-21-17-23(16)22-18(25-17)24-12-14-9-5-2-6-10-14/h1-10,15H,11-12,19H2/t15-/m0/s1.
What are the key properties of (1S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-phenylethanamine?
(1S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-phenylethanamine has a molecular weight of 367.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-phenylethanamine is sourced from PubChem (CID 666671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).