5-[(2-nitrophenyl)methylsulfanyl]-1-phenyltetrazole

C14H11N5O2S — CID 877455

IUPAC5-[(2-nitrophenyl)methylsulfanyl]-1-phenyltetrazole
SMILESO=[N+]([O-])c1ccccc1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C14H11N5O2S/c20-19(21)13-9-5-4-6-11(13)10-22-14-15-16-17-18(14)12-7-2-1-3-8-12/h1-9H,10H2
InChIKeyCXJAWYMBVQGLTA-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.86
Rot. Bonds5

About 5-[(2-nitrophenyl)methylsulfanyl]-1-phenyltetrazole

5-[(2-nitrophenyl)methylsulfanyl]-1-phenyltetrazole (PubChem CID 877455) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is 5-[(2-nitrophenyl)methylsulfanyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[(2-nitrophenyl)methylsulfanyl]-1-phenyltetrazole
PubChem CID877455
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC Name5-[(2-nitrophenyl)methylsulfanyl]-1-phenyltetrazole
SMILESO=[N+]([O-])c1ccccc1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C14H11N5O2S/c20-19(21)13-9-5-4-6-11(13)10-22-14-15-16-17-18(14)12-7-2-1-3-8-12/h1-9H,10H2
InChIKeyCXJAWYMBVQGLTA-UHFFFAOYSA-N
XLogP2.86
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[(2-nitrophenyl)methylsulfanyl]-1-phenyltetrazole?
The IUPAC name of 5-[(2-nitrophenyl)methylsulfanyl]-1-phenyltetrazole (CID 877455) is 5-[(2-nitrophenyl)methylsulfanyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[(2-nitrophenyl)methylsulfanyl]-1-phenyltetrazole?
The canonical SMILES for 5-[(2-nitrophenyl)methylsulfanyl]-1-phenyltetrazole is O=[N+]([O-])c1ccccc1CSc1nnnn1-c1ccccc1.
What is the InChIKey of 5-[(2-nitrophenyl)methylsulfanyl]-1-phenyltetrazole?
The InChIKey is CXJAWYMBVQGLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S/c20-19(21)13-9-5-4-6-11(13)10-22-14-15-16-17-18(14)12-7-2-1-3-8-12/h1-9H,10H2.
What are the key properties of 5-[(2-nitrophenyl)methylsulfanyl]-1-phenyltetrazole?
5-[(2-nitrophenyl)methylsulfanyl]-1-phenyltetrazole has a molecular weight of 313.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-nitrophenyl)methylsulfanyl]-1-phenyltetrazole is sourced from PubChem (CID 877455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).