3-(benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C17H13N7S — CID 2816537

IUPAC3-(benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1
InChIInChI=1S/C17H13N7S/c1-2-6-12(7-3-1)14-11-25-17-20-19-16(24(17)21-14)10-23-15-9-5-4-8-13(15)18-22-23/h1-9H,10-11H2
InChIKeyYAPDEQMFYHYSIF-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.43
Rot. Bonds3

About 3-(benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 2816537) has the molecular formula C17H13N7S and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID2816537
Molecular FormulaC17H13N7S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name3-(benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1
InChIInChI=1S/C17H13N7S/c1-2-6-12(7-3-1)14-11-25-17-20-19-16(24(17)21-14)10-23-15-9-5-4-8-13(15)18-22-23/h1-9H,10-11H2
InChIKeyYAPDEQMFYHYSIF-UHFFFAOYSA-N
XLogP2.43
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 2816537) is 3-(benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is c1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is YAPDEQMFYHYSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7S/c1-2-6-12(7-3-1)14-11-25-17-20-19-16(24(17)21-14)10-23-15-9-5-4-8-13(15)18-22-23/h1-9H,10-11H2.
What are the key properties of 3-(benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 347.41 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 2816537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).