(7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one

C17H16ClN3OS — CID 733656

About (7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one

(7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (PubChem CID 733656) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is (7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.

Molecular Properties

• Compound Name: (7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
• PubChem CID: 733656
• Molecular Formula: C17H16ClN3OS
• Molecular Weight: 345.86 g/mol
• Exact Mass: 345.07
• IUPAC Name: (7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
• SMILES: C[C@@H]1CCc2c(sc3nnn(Cc4cccc(Cl)c4)c(=O)c23)C1
• InChI: InChI=1S/C17H16ClN3OS/c1-10-5-6-13-14(7-10)23-16-15(13)17(22)21(20-19-16)9-11-3-2-4-12(18)8-11/h2-4,8,10H,5-7,9H2,1H3/t10-/m1/s1
• InChIKey: RFYFGKVZIXIDPP-SNVBAGLBSA-N
• XLogP: 3.68
• TPSA: 47.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.86
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?

The IUPAC name of (7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (CID 733656) is (7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.

What is the SMILES notation for (7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?

The canonical SMILES for (7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is C[C@@H]1CCc2c(sc3nnn(Cc4cccc(Cl)c4)c(=O)c23)C1.

What is the InChIKey of (7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?

The InChIKey is RFYFGKVZIXIDPP-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-10-5-6-13-14(7-10)23-16-15(13)17(22)21(20-19-16)9-11-3-2-4-12(18)8-11/h2-4,8,10H,5-7,9H2,1H3/t10-/m1/s1.

What are the key properties of (7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?

(7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one has a molecular weight of 345.86 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is sourced from PubChem (CID 733656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).