1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine

C13H13N5O2S — CID 137264519

IUPAC1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\C2CCc3ncnn3C2)c2ccccc21
InChIInChI=1S/C13H13N5O2S/c19-21(20)11-4-2-1-3-10(11)13(17-21)16-9-5-6-12-14-8-15-18(12)7-9/h1-4,8-9H,5-7H2,(H,16,17)
InChIKeyAEQINBLUMFZGQW-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.33
Rot. Bonds1

About 1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine

1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine (PubChem CID 137264519) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine
PubChem CID137264519
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\C2CCc3ncnn3C2)c2ccccc21
InChIInChI=1S/C13H13N5O2S/c19-21(20)11-4-2-1-3-10(11)13(17-21)16-9-5-6-12-14-8-15-18(12)7-9/h1-4,8-9H,5-7H2,(H,16,17)
InChIKeyAEQINBLUMFZGQW-UHFFFAOYSA-N
XLogP0.33
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine with MolForge

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Related Compounds

N-(1-cyclohexylpiperidin-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137268400
N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135996452
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one
CID 137193674
1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine
CID 135682427
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137264784
N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137264965
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152
N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 136558389
N-(cyclobutylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135880752
1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine
CID 136966116
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893547

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine?
The IUPAC name of 1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine (CID 137264519) is 1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine.
What is the SMILES notation for 1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine?
The canonical SMILES for 1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine is O=S1(=O)N/C(=N\C2CCc3ncnn3C2)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine?
The InChIKey is AEQINBLUMFZGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c19-21(20)11-4-2-1-3-10(11)13(17-21)16-9-5-6-12-14-8-15-18(12)7-9/h1-4,8-9H,5-7H2,(H,16,17).
What are the key properties of 1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine?
1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine has a molecular weight of 303.35 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine is sourced from PubChem (CID 137264519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).