2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile

C11H8N4S — CID 2317560

IUPAC2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile
SMILESN#CCc1nnc2n1-c1ccccc1SC2
InChIInChI=1S/C11H8N4S/c12-6-5-10-13-14-11-7-16-9-4-2-1-3-8(9)15(10)11/h1-4H,5,7H2
InChIKeyARIBXDNLGSMEHZ-UHFFFAOYSA-N
MW228.28 g/mol
LogP1.94
Rot. Bonds1

About 2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile

2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile (PubChem CID 2317560) has the molecular formula C11H8N4S and a molecular weight of 228.28 g/mol. Its IUPAC name is 2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile
PubChem CID2317560
Molecular FormulaC11H8N4S
Molecular Weight228.28 g/mol
Exact Mass228.05
IUPAC Name2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile
SMILESN#CCc1nnc2n1-c1ccccc1SC2
InChIInChI=1S/C11H8N4S/c12-6-5-10-13-14-11-7-16-9-4-2-1-3-8(9)15(10)11/h1-4H,5,7H2
InChIKeyARIBXDNLGSMEHZ-UHFFFAOYSA-N
XLogP1.94
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4H-s-Triazolo(3,4-c)(1,4)benzothiazine, 1-phenyl-
CID 2816686
1,2,4-Triazolo(3,4-d)-1,5-benzothiazepine, 4,5-dihydro-
CID 360966
(2E)-2-[3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile
CID 2324715
(2E)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile
CID 2330332
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 1-(2-thienyl)-
CID 2816685
(2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile
CID 2330331
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 8-chloro-1-methyl-
CID 3062853
4H-s-Triazolo(3,4-c)(1,4)benzothiazine, 1-methyl-8-(trifluoromethyl)-
CID 3062855
4H-s-Triazolo(3,4-c)(1,4)benzothiazine, 1-methyl-8-nitro-
CID 3062857
4H-s-Triazolo(3,4-c)(1,4)benzothiazine, 1-methyl-7-nitro-
CID 3062859
4H-s-Triazolo(3,4-c)(1,4)benzothiazine-1-methanamine, N,N-diethyl-
CID 3066386
4H-s-Triazolo(3,4-c)(1,4)benzothiazine-1-methanamine, 8-chloro-N,N-diethyl-
CID 3066387

Frequently Asked Questions

What is the IUPAC name of 2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile?
The IUPAC name of 2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile (CID 2317560) is 2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile?
The canonical SMILES for 2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile is N#CCc1nnc2n1-c1ccccc1SC2.
What is the InChIKey of 2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile?
The InChIKey is ARIBXDNLGSMEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4S/c12-6-5-10-13-14-11-7-16-9-4-2-1-3-8(9)15(10)11/h1-4H,5,7H2.
What are the key properties of 2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile?
2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile has a molecular weight of 228.28 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile is sourced from PubChem (CID 2317560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).