3H-1,3,4-Benzotriazepine, 7-chloro-3-methyl-2-(methylthio)-5-phenyl-

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Basic information

CAS: 70437-50-2
Standard SMILES: CSC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NN1C
InChIKey: DWWQYFYFCXEJII-UHFFFAOYSA-N
Molecular formula: C16H14ClN3S
Average molar mass: 315.8 g/mol
Monoisotopic mass: 315.0596963

Names & identifiers

Preferred name: 3H-1,3,4-Benzotriazepine, 7-chloro-3-methyl-2-(methylthio)-5-phenyl-
IUPAC: 7-chloro-3-methyl-2-methylsulfanyl-5-phenyl-1,3,4-benzotriazepine

Names & synonyms

DTXSID3034797070437-50-23H-1,3,4-Benzotriazepine, 7-chloro-3-methyl-2-(methylthio)-5-phenyl-RefChem:283027DTXCID902990427-Chloro-3-methyl-2-methylthio-5-phenyl-3H-1,3,4-benzotriazepineSCHEMBL114546987-Chloro-3-methyl-2-(methylsulfanyl)-5-phenyl-3H-1,3,4-benzotriazepine7-chloro-3-methyl-2-(methyl-thio)-5-phenyl-3H-1,3,4-benzotriazepine7-Chloro-3-methyl-2-(methylsulfanyl)-5-phenyl-3H-1,3,4-benzotriazepine #7-chloro-3-methyl-2-(methylthio)-5-phenyl-3H-1,3,4-benzotriazepine

Database identifiers

CAS: 70437-50-2
PubChem CID: 628794
DTXSID: DTXSID30347970
Nikkaji: J425.400G

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 53.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 21
Formal charge: 0
Complexity: 431

Related reactions

11 records

New reaction record

HRID 115497As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 614199As productuspto-grants-1979_03

HRID 614200As reactantuspto-grants-1979_03

HRID 972092As reactantuspto-grants-1979_07

HRID 972093As reactantuspto-grants-1979_07

HRID 1449184As productuspto-grants-1980_02

HRID 1449185As reactantuspto-grants-1980_02

HRID 1449186As reactantuspto-grants-1980_02

Compound notes

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