5-(3-nitropropylsulfonyl)-1-phenyltetrazole

C10H11N5O4S — CID 72722820

IUPAC5-(3-nitropropylsulfonyl)-1-phenyltetrazole
SMILESO=[N+]([O-])CCCS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C10H11N5O4S/c16-14(17)7-4-8-20(18,19)10-11-12-13-15(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyNJQQEEVUMRDQTQ-UHFFFAOYSA-N
MW297.30 g/mol
LogP0.10
Rot. Bonds6

About 5-(3-nitropropylsulfonyl)-1-phenyltetrazole

5-(3-nitropropylsulfonyl)-1-phenyltetrazole (PubChem CID 72722820) has the molecular formula C10H11N5O4S and a molecular weight of 297.30 g/mol. Its IUPAC name is 5-(3-nitropropylsulfonyl)-1-phenyltetrazole.

Molecular Properties

Compound Name5-(3-nitropropylsulfonyl)-1-phenyltetrazole
PubChem CID72722820
Molecular FormulaC10H11N5O4S
Molecular Weight297.30 g/mol
Exact Mass297.05
IUPAC Name5-(3-nitropropylsulfonyl)-1-phenyltetrazole
SMILESO=[N+]([O-])CCCS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C10H11N5O4S/c16-14(17)7-4-8-20(18,19)10-11-12-13-15(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyNJQQEEVUMRDQTQ-UHFFFAOYSA-N
XLogP0.10
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

3-(1-phenyltetrazol-5-yl)sulfonylpropanenitrile
CID 3242053
5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319143
5-[2-(4-fluorophenyl)ethylsulfonyl]-1-phenyltetrazole
CID 56965739
5-[(2S)-2-methylbutyl]sulfonyl-1-phenyltetrazole
CID 10707883
5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319142
3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one
CID 50992481
5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole
CID 46869109
2-benzyl-4-(1-phenyltetrazol-5-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanenitrile
CID 162539192
[(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate
CID 71475268
[(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate
CID 25228063
1-phenyl-5-[1-(1-phenyltetrazol-5-yl)sulfonylbutyl]tetrazole
CID 134982793
1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 3090521

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitropropylsulfonyl)-1-phenyltetrazole?
The IUPAC name of 5-(3-nitropropylsulfonyl)-1-phenyltetrazole (CID 72722820) is 5-(3-nitropropylsulfonyl)-1-phenyltetrazole.
What is the SMILES notation for 5-(3-nitropropylsulfonyl)-1-phenyltetrazole?
The canonical SMILES for 5-(3-nitropropylsulfonyl)-1-phenyltetrazole is O=[N+]([O-])CCCS(=O)(=O)c1nnnn1-c1ccccc1.
What is the InChIKey of 5-(3-nitropropylsulfonyl)-1-phenyltetrazole?
The InChIKey is NJQQEEVUMRDQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4S/c16-14(17)7-4-8-20(18,19)10-11-12-13-15(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 5-(3-nitropropylsulfonyl)-1-phenyltetrazole?
5-(3-nitropropylsulfonyl)-1-phenyltetrazole has a molecular weight of 297.30 g/mol, XLogP of 0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitropropylsulfonyl)-1-phenyltetrazole is sourced from PubChem (CID 72722820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).