3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

C17H13BrClN5O2S — CID 45136702

IUPAC3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.O=[N+]([O-])c1cccc(C2=Nn3c(Cc4ccc(Cl)cc4)nnc3SC2)c1
InChIInChI=1S/C17H12ClN5O2S.BrH/c18-13-6-4-11(5-7-13)8-16-19-20-17-22(16)21-15(10-26-17)12-2-1-3-14(9-12)23(24)25;/h1-7,9H,8,10H2;1H
InChIKeyAIEMNQPBOPTWCC-UHFFFAOYSA-N
MW466.75 g/mol
LogP4.37
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 45136702) has the molecular formula C17H13BrClN5O2S and a molecular weight of 466.75 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID45136702
Molecular FormulaC17H13BrClN5O2S
Molecular Weight466.75 g/mol
Exact Mass464.97
IUPAC Name3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.O=[N+]([O-])c1cccc(C2=Nn3c(Cc4ccc(Cl)cc4)nnc3SC2)c1
InChIInChI=1S/C17H12ClN5O2S.BrH/c18-13-6-4-11(5-7-13)8-16-19-20-17-22(16)21-15(10-26-17)12-2-1-3-14(9-12)23(24)25;/h1-7,9H,8,10H2;1H
InChIKeyAIEMNQPBOPTWCC-UHFFFAOYSA-N
XLogP4.37
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.75
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 45136702) is 3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.O=[N+]([O-])c1cccc(C2=Nn3c(Cc4ccc(Cl)cc4)nnc3SC2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is AIEMNQPBOPTWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O2S.BrH/c18-13-6-4-11(5-7-13)8-16-19-20-17-22(16)21-15(10-26-17)12-2-1-3-14(9-12)23(24)25;/h1-7,9H,8,10H2;1H.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 466.75 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 45136702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).