1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole

C14H9BrN6O4S — CID 90683166

IUPAC1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1cc(CSc2nnnn2-c2ccc(Br)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9BrN6O4S/c15-10-1-3-11(4-2-10)19-14(16-17-18-19)26-8-9-5-12(20(22)23)7-13(6-9)21(24)25/h1-7H,8H2
InChIKeyZWLIROGIYQAECW-UHFFFAOYSA-N
MW437.24 g/mol
LogP3.53
Rot. Bonds6

About 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole

1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole (PubChem CID 90683166) has the molecular formula C14H9BrN6O4S and a molecular weight of 437.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
PubChem CID90683166
Molecular FormulaC14H9BrN6O4S
Molecular Weight437.24 g/mol
Exact Mass435.96
IUPAC Name1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1cc(CSc2nnnn2-c2ccc(Br)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9BrN6O4S/c15-10-1-3-11(4-2-10)19-14(16-17-18-19)26-8-9-5-12(20(22)23)7-13(6-9)21(24)25/h1-7H,8H2
InChIKeyZWLIROGIYQAECW-UHFFFAOYSA-N
XLogP3.53
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.24
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole (CID 90683166) is 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole is O=[N+]([O-])c1cc(CSc2nnnn2-c2ccc(Br)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole?
The InChIKey is ZWLIROGIYQAECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN6O4S/c15-10-1-3-11(4-2-10)19-14(16-17-18-19)26-8-9-5-12(20(22)23)7-13(6-9)21(24)25/h1-7H,8H2.
What are the key properties of 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole?
1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole has a molecular weight of 437.24 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 90683166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).