N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide

C21H16N6O3S — CID 134130126

IUPACN-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide
SMILESCSc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C21H16N6O3S/c1-31-15-12-10-14(11-13-15)26-24-20(23-25-26)16-6-2-4-8-18(16)22-21(28)17-7-3-5-9-19(17)27(29)30/h2-13H,1H3,(H,22,28)
InChIKeyRUMMIJCTDPJGKB-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.21
Rot. Bonds6

About N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide

N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide (PubChem CID 134130126) has the molecular formula C21H16N6O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide
PubChem CID134130126
Molecular FormulaC21H16N6O3S
Molecular Weight432.47 g/mol
Exact Mass432.10
IUPAC NameN-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide
SMILESCSc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C21H16N6O3S/c1-31-15-12-10-14(11-13-15)26-24-20(23-25-26)16-6-2-4-8-18(16)22-21(28)17-7-3-5-9-19(17)27(29)30/h2-13H,1H3,(H,22,28)
InChIKeyRUMMIJCTDPJGKB-UHFFFAOYSA-N
XLogP4.21
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
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 N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide?
The IUPAC name of N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide (CID 134130126) is N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide is CSc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1.
What is the InChIKey of N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide?
The InChIKey is RUMMIJCTDPJGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O3S/c1-31-15-12-10-14(11-13-15)26-24-20(23-25-26)16-6-2-4-8-18(16)22-21(28)17-7-3-5-9-19(17)27(29)30/h2-13H,1H3,(H,22,28).
What are the key properties of N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide?
N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide has a molecular weight of 432.47 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 134130126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).