(2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile

C17H12N4S2 — CID 2385594

IUPAC(2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile
SMILESN#C[C@H](Cc1ccccc1)Sc1nnc2sc3ccccc3n12
InChIInChI=1S/C17H12N4S2/c18-11-13(10-12-6-2-1-3-7-12)22-16-19-20-17-21(16)14-8-4-5-9-15(14)23-17/h1-9,13H,10H2/t13-/m0/s1
InChIKeyOGFGQZGOWVPMEW-ZDUSSCGKSA-N
MW336.45 g/mol
LogP4.17
Rot. Bonds4

About (2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile

(2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile (PubChem CID 2385594) has the molecular formula C17H12N4S2 and a molecular weight of 336.45 g/mol. Its IUPAC name is (2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile.

Molecular Properties

Compound Name(2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile
PubChem CID2385594
Molecular FormulaC17H12N4S2
Molecular Weight336.45 g/mol
Exact Mass336.05
IUPAC Name(2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile
SMILESN#C[C@H](Cc1ccccc1)Sc1nnc2sc3ccccc3n12
InChIInChI=1S/C17H12N4S2/c18-11-13(10-12-6-2-1-3-7-12)22-16-19-20-17-21(16)14-8-4-5-9-15(14)23-17/h1-9,13H,10H2/t13-/m0/s1
InChIKeyOGFGQZGOWVPMEW-ZDUSSCGKSA-N
XLogP4.17
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid
CID 2772437
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile
CID 4858632
1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 126825926
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile
CID 40647109
(2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 29247392
(2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile
CID 2417375
N-benzyl-N-ethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 18073934
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8005939
N-methyl-N-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612803
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)quinazolin-4-amine
CID 17451357
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 718274

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile?
The IUPAC name of (2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile (CID 2385594) is (2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile.
What is the SMILES notation for (2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile?
The canonical SMILES for (2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile is N#C[C@H](Cc1ccccc1)Sc1nnc2sc3ccccc3n12.
What is the InChIKey of (2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile?
The InChIKey is OGFGQZGOWVPMEW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H12N4S2/c18-11-13(10-12-6-2-1-3-7-12)22-16-19-20-17-21(16)14-8-4-5-9-15(14)23-17/h1-9,13H,10H2/t13-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile?
(2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile has a molecular weight of 336.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile is sourced from PubChem (CID 2385594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).