3,7-dibromo-1-(2H-tetrazol-5-yl)-10H-phenothiazine

C13H7Br2N5S — CID 67467000

IUPAC3,7-dibromo-1-(2H-tetrazol-5-yl)-10H-phenothiazine
SMILESBrc1ccc2c(c1)Sc1cc(Br)cc(-c3nn[nH]n3)c1N2
InChIInChI=1S/C13H7Br2N5S/c14-6-1-2-9-10(4-6)21-11-5-7(15)3-8(12(11)16-9)13-17-19-20-18-13/h1-5,16H,(H,17,18,19,20)
InChIKeyFFXLTQPQQCQEJS-UHFFFAOYSA-N
MW425.11 g/mol
LogP4.60
Rot. Bonds1

About 3,7-dibromo-1-(2H-tetrazol-5-yl)-10H-phenothiazine

3,7-dibromo-1-(2H-tetrazol-5-yl)-10H-phenothiazine (PubChem CID 67467000) has the molecular formula C13H7Br2N5S and a molecular weight of 425.11 g/mol. Its IUPAC name is 3,7-dibromo-1-(2H-tetrazol-5-yl)-10H-phenothiazine.

Molecular Properties

Compound Name3,7-dibromo-1-(2H-tetrazol-5-yl)-10H-phenothiazine
PubChem CID67467000
Molecular FormulaC13H7Br2N5S
Molecular Weight425.11 g/mol
Exact Mass422.88
IUPAC Name3,7-dibromo-1-(2H-tetrazol-5-yl)-10H-phenothiazine
SMILESBrc1ccc2c(c1)Sc1cc(Br)cc(-c3nn[nH]n3)c1N2
InChIInChI=1S/C13H7Br2N5S/c14-6-1-2-9-10(4-6)21-11-5-7(15)3-8(12(11)16-9)13-17-19-20-18-13/h1-5,16H,(H,17,18,19,20)
InChIKeyFFXLTQPQQCQEJS-UHFFFAOYSA-N
XLogP4.60
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.11
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-1-(2H-tetrazol-5-yl)-10H-phenothiazine?
The IUPAC name of 3,7-dibromo-1-(2H-tetrazol-5-yl)-10H-phenothiazine (CID 67467000) is 3,7-dibromo-1-(2H-tetrazol-5-yl)-10H-phenothiazine.
What is the SMILES notation for 3,7-dibromo-1-(2H-tetrazol-5-yl)-10H-phenothiazine?
The canonical SMILES for 3,7-dibromo-1-(2H-tetrazol-5-yl)-10H-phenothiazine is Brc1ccc2c(c1)Sc1cc(Br)cc(-c3nn[nH]n3)c1N2.
What is the InChIKey of 3,7-dibromo-1-(2H-tetrazol-5-yl)-10H-phenothiazine?
The InChIKey is FFXLTQPQQCQEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2N5S/c14-6-1-2-9-10(4-6)21-11-5-7(15)3-8(12(11)16-9)13-17-19-20-18-13/h1-5,16H,(H,17,18,19,20).
What are the key properties of 3,7-dibromo-1-(2H-tetrazol-5-yl)-10H-phenothiazine?
3,7-dibromo-1-(2H-tetrazol-5-yl)-10H-phenothiazine has a molecular weight of 425.11 g/mol, XLogP of 4.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-1-(2H-tetrazol-5-yl)-10H-phenothiazine is sourced from PubChem (CID 67467000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).