2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetonitrile

C10H6N4S2 — CID 2046769

IUPAC2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetonitrile
SMILESN#CCSc1nnc2sc3ccccc3n12
InChIInChI=1S/C10H6N4S2/c11-5-6-15-9-12-13-10-14(9)7-3-1-2-4-8(7)16-10/h1-4H,6H2
InChIKeyVDGVMUHNHFFAOC-UHFFFAOYSA-N
MW246.32 g/mol
LogP2.56
Rot. Bonds2

About 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetonitrile

2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetonitrile (PubChem CID 2046769) has the molecular formula C10H6N4S2 and a molecular weight of 246.32 g/mol. Its IUPAC name is 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetonitrile
PubChem CID2046769
Molecular FormulaC10H6N4S2
Molecular Weight246.32 g/mol
Exact Mass246.00
IUPAC Name2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetonitrile
SMILESN#CCSc1nnc2sc3ccccc3n12
InChIInChI=1S/C10H6N4S2/c11-5-6-15-9-12-13-10-14(9)7-3-1-2-4-8(7)16-10/h1-4H,6H2
InChIKeyVDGVMUHNHFFAOC-UHFFFAOYSA-N
XLogP2.56
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tetrazolo[5,1-b]benzothiazole
CID 346470
7-Thia-2,4,5-triazatricyclo(6.4.0.0,2,6)dodeca-1(12),3,5,8,10-pentaene
CID 254568
3-(1,3-Benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine
CID 2603763
N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)ethanamine
CID 888955
2-([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2383579
7-Methyl(1,2,4)triazolo(3,4-b)(1,3)benzothiazole
CID 326023
7-Methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 13849190
7-Chloro[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 86240079
[1,2,4]Triazolo[3,4-b][1,3]benzothiazole-3-sulfonic acid
CID 653652
N,N-dimethyl-2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamide
CID 2055475
2-[(4-Methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2142239
2-[(1-Methyltetrazol-5-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2379308

Frequently Asked Questions

What is the IUPAC name of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetonitrile?
The IUPAC name of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetonitrile (CID 2046769) is 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetonitrile.
What is the SMILES notation for 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetonitrile?
The canonical SMILES for 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetonitrile is N#CCSc1nnc2sc3ccccc3n12.
What is the InChIKey of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetonitrile?
The InChIKey is VDGVMUHNHFFAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4S2/c11-5-6-15-9-12-13-10-14(9)7-3-1-2-4-8(7)16-10/h1-4H,6H2.
What are the key properties of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetonitrile?
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetonitrile has a molecular weight of 246.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetonitrile is sourced from PubChem (CID 2046769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).