6-phenyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzothiazepine

C15H12N4S — CID 10265673

IUPAC6-phenyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzothiazepine
SMILESc1ccc(C2Cn3nnnc3-c3ccccc3S2)cc1
InChIInChI=1S/C15H12N4S/c1-2-6-11(7-3-1)14-10-19-15(16-17-18-19)12-8-4-5-9-13(12)20-14/h1-9,14H,10H2
InChIKeyXQCYTBAJXGPHLL-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.19
Rot. Bonds1

About 6-phenyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzothiazepine

6-phenyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzothiazepine (PubChem CID 10265673) has the molecular formula C15H12N4S and a molecular weight of 280.36 g/mol. Its IUPAC name is 6-phenyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzothiazepine.

Molecular Properties

Compound Name6-phenyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzothiazepine
PubChem CID10265673
Molecular FormulaC15H12N4S
Molecular Weight280.36 g/mol
Exact Mass280.08
IUPAC Name6-phenyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzothiazepine
SMILESc1ccc(C2Cn3nnnc3-c3ccccc3S2)cc1
InChIInChI=1S/C15H12N4S/c1-2-6-11(7-3-1)14-10-19-15(16-17-18-19)12-8-4-5-9-13(12)20-14/h1-9,14H,10H2
InChIKeyXQCYTBAJXGPHLL-UHFFFAOYSA-N
XLogP3.19
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzothiazepine?
The IUPAC name of 6-phenyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzothiazepine (CID 10265673) is 6-phenyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzothiazepine.
What is the SMILES notation for 6-phenyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzothiazepine?
The canonical SMILES for 6-phenyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzothiazepine is c1ccc(C2Cn3nnnc3-c3ccccc3S2)cc1.
What is the InChIKey of 6-phenyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzothiazepine?
The InChIKey is XQCYTBAJXGPHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S/c1-2-6-11(7-3-1)14-10-19-15(16-17-18-19)12-8-4-5-9-13(12)20-14/h1-9,14H,10H2.
What are the key properties of 6-phenyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzothiazepine?
6-phenyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzothiazepine has a molecular weight of 280.36 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzothiazepine is sourced from PubChem (CID 10265673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).