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

C13H9N5O2S2 — CID 14454124

IUPAC5-[(2-nitrophenyl)disulfanyl]-1-phenyltetrazole
SMILESO=[N+]([O-])c1ccccc1SSc1nnnn1-c1ccccc1
InChIInChI=1S/C13H9N5O2S2/c19-18(20)11-8-4-5-9-12(11)21-22-13-14-15-16-17(13)10-6-2-1-3-7-10/h1-9H
InChIKeyQOBIMJJKZMEPKB-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.37
Rot. Bonds5

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

5-[(2-nitrophenyl)disulfanyl]-1-phenyltetrazole (PubChem CID 14454124) has the molecular formula C13H9N5O2S2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 5-[(2-nitrophenyl)disulfanyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[(2-nitrophenyl)disulfanyl]-1-phenyltetrazole
PubChem CID14454124
Molecular FormulaC13H9N5O2S2
Molecular Weight331.38 g/mol
Exact Mass331.02
IUPAC Name5-[(2-nitrophenyl)disulfanyl]-1-phenyltetrazole
SMILESO=[N+]([O-])c1ccccc1SSc1nnnn1-c1ccccc1
InChIInChI=1S/C13H9N5O2S2/c19-18(20)11-8-4-5-9-12(11)21-22-13-14-15-16-17(13)10-6-2-1-3-7-10/h1-9H
InChIKeyQOBIMJJKZMEPKB-UHFFFAOYSA-N
XLogP3.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole
CID 5048863
5-[2-(2-nitrophenyl)phenyl]-1-phenyltetrazole
CID 19594090
3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole
CID 746388
1-(4-methyl-3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2106345
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
N-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide
CID 4841400
(1-phenyltetrazol-5-yl)sulfanylcarbamic acid
CID 19435783
(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 40555263
N-(5-chloro-2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757140
methyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate
CID 94844140
2-nitro-N-[2-(1-phenyltetrazol-5-yl)ethenyl]aniline
CID 2817361
1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole
CID 9110423

Frequently Asked Questions

What is the IUPAC name of 5-[(2-nitrophenyl)disulfanyl]-1-phenyltetrazole?
The IUPAC name of 5-[(2-nitrophenyl)disulfanyl]-1-phenyltetrazole (CID 14454124) is 5-[(2-nitrophenyl)disulfanyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[(2-nitrophenyl)disulfanyl]-1-phenyltetrazole?
The canonical SMILES for 5-[(2-nitrophenyl)disulfanyl]-1-phenyltetrazole is O=[N+]([O-])c1ccccc1SSc1nnnn1-c1ccccc1.
What is the InChIKey of 5-[(2-nitrophenyl)disulfanyl]-1-phenyltetrazole?
The InChIKey is QOBIMJJKZMEPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O2S2/c19-18(20)11-8-4-5-9-12(11)21-22-13-14-15-16-17(13)10-6-2-1-3-7-10/h1-9H.
What are the key properties of 5-[(2-nitrophenyl)disulfanyl]-1-phenyltetrazole?
5-[(2-nitrophenyl)disulfanyl]-1-phenyltetrazole has a molecular weight of 331.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-nitrophenyl)disulfanyl]-1-phenyltetrazole is sourced from PubChem (CID 14454124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).