1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole

C16H15N5O3S — CID 55849296

IUPAC1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole
SMILESCc1ccc(-n2nnnc2SCCOc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15N5O3S/c1-12-6-8-13(9-7-12)20-16(17-18-19-20)25-11-10-24-15-5-3-2-4-14(15)21(22)23/h2-9H,10-11H2,1H3
InChIKeyLNYORKFQILJZOQ-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.05
Rot. Bonds7

About 1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole

1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole (PubChem CID 55849296) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole
PubChem CID55849296
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole
SMILESCc1ccc(-n2nnnc2SCCOc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15N5O3S/c1-12-6-8-13(9-7-12)20-16(17-18-19-20)25-11-10-24-15-5-3-2-4-14(15)21(22)23/h2-9H,10-11H2,1H3
InChIKeyLNYORKFQILJZOQ-UHFFFAOYSA-N
XLogP3.05
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole?
The IUPAC name of 1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole (CID 55849296) is 1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole.
What is the SMILES notation for 1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole?
The canonical SMILES for 1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole is Cc1ccc(-n2nnnc2SCCOc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole?
The InChIKey is LNYORKFQILJZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-12-6-8-13(9-7-12)20-16(17-18-19-20)25-11-10-24-15-5-3-2-4-14(15)21(22)23/h2-9H,10-11H2,1H3.
What are the key properties of 1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole?
1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole has a molecular weight of 357.40 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole is sourced from PubChem (CID 55849296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).