[3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate

C23H27FN4O3S2 — CID 87735148

IUPAC[3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate
SMILESCn1c(SCCCN2CCc3ccc(OS(C)(=O)=O)cc3CC2)nnc1-c1ccccc1F
InChIInChI=1S/C23H27FN4O3S2/c1-27-22(20-6-3-4-7-21(20)24)25-26-23(27)32-15-5-12-28-13-10-17-8-9-19(31-33(2,29)30)16-18(17)11-14-28/h3-4,6-9,16H,5,10-15H2,1-2H3
InChIKeyWZUQSTKIOAAGLF-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.54
Rot. Bonds8

About [3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate

[3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate (PubChem CID 87735148) has the molecular formula C23H27FN4O3S2 and a molecular weight of 490.63 g/mol. Its IUPAC name is [3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate.

Molecular Properties

Compound Name[3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate
PubChem CID87735148
Molecular FormulaC23H27FN4O3S2
Molecular Weight490.63 g/mol
Exact Mass490.15
IUPAC Name[3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate
SMILESCn1c(SCCCN2CCc3ccc(OS(C)(=O)=O)cc3CC2)nnc1-c1ccccc1F
InChIInChI=1S/C23H27FN4O3S2/c1-27-22(20-6-3-4-7-21(20)24)25-26-23(27)32-15-5-12-28-13-10-17-8-9-19(31-33(2,29)30)16-18(17)11-14-28/h3-4,6-9,16H,5,10-15H2,1-2H3
InChIKeyWZUQSTKIOAAGLF-UHFFFAOYSA-N
XLogP3.54
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate?
The IUPAC name of [3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate (CID 87735148) is [3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate.
What is the SMILES notation for [3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate?
The canonical SMILES for [3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate is Cn1c(SCCCN2CCc3ccc(OS(C)(=O)=O)cc3CC2)nnc1-c1ccccc1F.
What is the InChIKey of [3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate?
The InChIKey is WZUQSTKIOAAGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S2/c1-27-22(20-6-3-4-7-21(20)24)25-26-23(27)32-15-5-12-28-13-10-17-8-9-19(31-33(2,29)30)16-18(17)11-14-28/h3-4,6-9,16H,5,10-15H2,1-2H3.
What are the key properties of [3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate?
[3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate has a molecular weight of 490.63 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate is sourced from PubChem (CID 87735148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).