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

C21H16N6O3S — CID 134130324

IUPACN-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide
SMILESCSc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H16N6O3S/c1-31-17-12-10-15(11-13-17)26-24-20(23-25-26)18-4-2-3-5-19(18)22-21(28)14-6-8-16(9-7-14)27(29)30/h2-13H,1H3,(H,22,28)
InChIKeyPCAKINKSZLIGQG-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.21
Rot. Bonds6

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

N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide (PubChem CID 134130324) 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]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide
PubChem CID134130324
Molecular FormulaC21H16N6O3S
Molecular Weight432.47 g/mol
Exact Mass432.10
IUPAC NameN-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide
SMILESCSc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H16N6O3S/c1-31-17-12-10-15(11-13-17)26-24-20(23-25-26)18-4-2-3-5-19(18)22-21(28)14-6-8-16(9-7-14)27(29)30/h2-13H,1H3,(H,22,28)
InChIKeyPCAKINKSZLIGQG-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide (CID 134130324) is N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide is CSc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide?
The InChIKey is PCAKINKSZLIGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O3S/c1-31-17-12-10-15(11-13-17)26-24-20(23-25-26)18-4-2-3-5-19(18)22-21(28)14-6-8-16(9-7-14)27(29)30/h2-13H,1H3,(H,22,28).
What are the key properties of N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide?
N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-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]-4-nitrobenzamide is sourced from PubChem (CID 134130324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).