9-methoxy-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine

C17H15N3OS — CID 3066658

IUPAC9-methoxy-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESCOc1ccc2c(c1)-n1c(nnc1-c1ccccc1)CCS2
InChIInChI=1S/C17H15N3OS/c1-21-13-7-8-15-14(11-13)20-16(9-10-22-15)18-19-17(20)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
InChIKeyAVCFJCLJJBUREJ-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.59
Rot. Bonds2

About 9-methoxy-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine

9-methoxy-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (PubChem CID 3066658) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 9-methoxy-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name9-methoxy-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
PubChem CID3066658
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name9-methoxy-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESCOc1ccc2c(c1)-n1c(nnc1-c1ccccc1)CCS2
InChIInChI=1S/C17H15N3OS/c1-21-13-7-8-15-14(11-13)20-16(9-10-22-15)18-19-17(20)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
InChIKeyAVCFJCLJJBUREJ-UHFFFAOYSA-N
XLogP3.59
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The IUPAC name of 9-methoxy-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (CID 3066658) is 9-methoxy-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.
What is the SMILES notation for 9-methoxy-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The canonical SMILES for 9-methoxy-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is COc1ccc2c(c1)-n1c(nnc1-c1ccccc1)CCS2.
What is the InChIKey of 9-methoxy-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The InChIKey is AVCFJCLJJBUREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-21-13-7-8-15-14(11-13)20-16(9-10-22-15)18-19-17(20)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3.
What are the key properties of 9-methoxy-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
9-methoxy-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine has a molecular weight of 309.39 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is sourced from PubChem (CID 3066658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).