5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole

C14H11N5O4S — CID 146319143

IUPAC5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)c2nnnn2-c2ccccc2)c1
InChIInChI=1S/C14H11N5O4S/c20-19(21)13-8-4-5-11(9-13)10-24(22,23)14-15-16-17-18(14)12-6-2-1-3-7-12/h1-9H,10H2
InChIKeyNSJCVCGVPJWWAR-UHFFFAOYSA-N
MW345.34 g/mol
LogP1.54
Rot. Bonds5

About 5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole

5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole (PubChem CID 146319143) has the molecular formula C14H11N5O4S and a molecular weight of 345.34 g/mol. Its IUPAC name is 5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
PubChem CID146319143
Molecular FormulaC14H11N5O4S
Molecular Weight345.34 g/mol
Exact Mass345.05
IUPAC Name5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)c2nnnn2-c2ccccc2)c1
InChIInChI=1S/C14H11N5O4S/c20-19(21)13-8-4-5-11(9-13)10-24(22,23)14-15-16-17-18(14)12-6-2-1-3-7-12/h1-9H,10H2
InChIKeyNSJCVCGVPJWWAR-UHFFFAOYSA-N
XLogP1.54
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 51.54
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'}

Analyze 5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319142
5-(3-nitrophenoxy)-1-phenyltetrazole
CID 2833287
5-(3-nitropropylsulfonyl)-1-phenyltetrazole
CID 72722820
N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333301
(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate
CID 27687882
2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine
CID 23854114
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine
CID 3131954
4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium
CID 7411188
N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide
CID 46763570
1-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 777340
1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650110

Frequently Asked Questions

What is the IUPAC name of 5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole?
The IUPAC name of 5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole (CID 146319143) is 5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole?
The canonical SMILES for 5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole is O=[N+]([O-])c1cccc(CS(=O)(=O)c2nnnn2-c2ccccc2)c1.
What is the InChIKey of 5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole?
The InChIKey is NSJCVCGVPJWWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4S/c20-19(21)13-8-4-5-11(9-13)10-24(22,23)14-15-16-17-18(14)12-6-2-1-3-7-12/h1-9H,10H2.
What are the key properties of 5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole?
5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole has a molecular weight of 345.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole is sourced from PubChem (CID 146319143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).