2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one

C16H14ClN3OS — CID 134118496

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one
SMILESCN1NC(=O)c2ccccc2N=C1SCc1ccccc1Cl
InChIInChI=1S/C16H14ClN3OS/c1-20-16(22-10-11-6-2-4-8-13(11)17)18-14-9-5-3-7-12(14)15(21)19-20/h2-9H,10H2,1H3,(H,19,21)
InChIKeyVWDXLHMMVPDLTA-UHFFFAOYSA-N
MW331.83 g/mol
LogP3.85
Rot. Bonds2

About 2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one

2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one (PubChem CID 134118496) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one
PubChem CID134118496
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one
SMILESCN1NC(=O)c2ccccc2N=C1SCc1ccccc1Cl
InChIInChI=1S/C16H14ClN3OS/c1-20-16(22-10-11-6-2-4-8-13(11)17)18-14-9-5-3-7-12(14)15(21)19-20/h2-9H,10H2,1H3,(H,19,21)
InChIKeyVWDXLHMMVPDLTA-UHFFFAOYSA-N
XLogP3.85
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one (CID 134118496) is 2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one is CN1NC(=O)c2ccccc2N=C1SCc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one?
The InChIKey is VWDXLHMMVPDLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-20-16(22-10-11-6-2-4-8-13(11)17)18-14-9-5-3-7-12(14)15(21)19-20/h2-9H,10H2,1H3,(H,19,21).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one?
2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one has a molecular weight of 331.83 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one is sourced from PubChem (CID 134118496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).