5-[4-(trioxidanylsulfanyl)phenyl]-2H-tetrazole

C7H6N4O3S — CID 58971814

IUPAC5-[4-(trioxidanylsulfanyl)phenyl]-2H-tetrazole
SMILESOOOSc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C7H6N4O3S/c12-13-14-15-6-3-1-5(2-4-6)7-8-10-11-9-7/h1-4,12H,(H,8,9,10,11)
InChIKeyQRTLABZKEGKLFX-UHFFFAOYSA-N
MW226.22 g/mol
LogP1.29
Rot. Bonds4

About 5-[4-(trioxidanylsulfanyl)phenyl]-2H-tetrazole

5-[4-(trioxidanylsulfanyl)phenyl]-2H-tetrazole (PubChem CID 58971814) has the molecular formula C7H6N4O3S and a molecular weight of 226.22 g/mol. Its IUPAC name is 5-[4-(trioxidanylsulfanyl)phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[4-(trioxidanylsulfanyl)phenyl]-2H-tetrazole
PubChem CID58971814
Molecular FormulaC7H6N4O3S
Molecular Weight226.22 g/mol
Exact Mass226.02
IUPAC Name5-[4-(trioxidanylsulfanyl)phenyl]-2H-tetrazole
SMILESOOOSc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C7H6N4O3S/c12-13-14-15-6-3-1-5(2-4-6)7-8-10-11-9-7/h1-4,12H,(H,8,9,10,11)
InChIKeyQRTLABZKEGKLFX-UHFFFAOYSA-N
XLogP1.29
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(trioxidanylsulfanyl)phenyl]-2H-tetrazole?
The IUPAC name of 5-[4-(trioxidanylsulfanyl)phenyl]-2H-tetrazole (CID 58971814) is 5-[4-(trioxidanylsulfanyl)phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[4-(trioxidanylsulfanyl)phenyl]-2H-tetrazole?
The canonical SMILES for 5-[4-(trioxidanylsulfanyl)phenyl]-2H-tetrazole is OOOSc1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[4-(trioxidanylsulfanyl)phenyl]-2H-tetrazole?
The InChIKey is QRTLABZKEGKLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3S/c12-13-14-15-6-3-1-5(2-4-6)7-8-10-11-9-7/h1-4,12H,(H,8,9,10,11).
What are the key properties of 5-[4-(trioxidanylsulfanyl)phenyl]-2H-tetrazole?
5-[4-(trioxidanylsulfanyl)phenyl]-2H-tetrazole has a molecular weight of 226.22 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trioxidanylsulfanyl)phenyl]-2H-tetrazole is sourced from PubChem (CID 58971814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).