3-(1H-benzimidazol-2-yl)-6-chloro-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C11H7ClN6S — CID 135949139

IUPAC3-(1H-benzimidazol-2-yl)-6-chloro-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClC1=Nn2c(nnc2-c2nc3ccccc3[nH]2)SC1
InChIInChI=1S/C11H7ClN6S/c12-8-5-19-11-16-15-10(18(11)17-8)9-13-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,13,14)
InChIKeyKZTLMLRNZOUDFG-UHFFFAOYSA-N
MW290.74 g/mol
LogP2.33
Rot. Bonds1

About 3-(1H-benzimidazol-2-yl)-6-chloro-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(1H-benzimidazol-2-yl)-6-chloro-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 135949139) has the molecular formula C11H7ClN6S and a molecular weight of 290.74 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6-chloro-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6-chloro-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID135949139
Molecular FormulaC11H7ClN6S
Molecular Weight290.74 g/mol
Exact Mass290.01
IUPAC Name3-(1H-benzimidazol-2-yl)-6-chloro-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClC1=Nn2c(nnc2-c2nc3ccccc3[nH]2)SC1
InChIInChI=1S/C11H7ClN6S/c12-8-5-19-11-16-15-10(18(11)17-8)9-13-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,13,14)
InChIKeyKZTLMLRNZOUDFG-UHFFFAOYSA-N
XLogP2.33
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.74
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-6-chloro-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-chloro-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 135949139) is 3-(1H-benzimidazol-2-yl)-6-chloro-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-chloro-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-chloro-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is ClC1=Nn2c(nnc2-c2nc3ccccc3[nH]2)SC1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-chloro-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is KZTLMLRNZOUDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN6S/c12-8-5-19-11-16-15-10(18(11)17-8)9-13-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,13,14).
What are the key properties of 3-(1H-benzimidazol-2-yl)-6-chloro-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(1H-benzimidazol-2-yl)-6-chloro-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 290.74 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-6-chloro-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 135949139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).