1-naphthalen-1-yl-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole

C19H15N5O2S — CID 5275118

IUPAC1-naphthalen-1-yl-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1ccccc1CCSc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C19H15N5O2S/c25-24(26)17-10-4-2-7-15(17)12-13-27-19-20-21-22-23(19)18-11-5-8-14-6-1-3-9-16(14)18/h1-11H,12-13H2
InChIKeyOPMRVGNZSKKMCU-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.06
Rot. Bonds6

About 1-naphthalen-1-yl-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole

1-naphthalen-1-yl-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole (PubChem CID 5275118) has the molecular formula C19H15N5O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is 1-naphthalen-1-yl-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-naphthalen-1-yl-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole
PubChem CID5275118
Molecular FormulaC19H15N5O2S
Molecular Weight377.43 g/mol
Exact Mass377.09
IUPAC Name1-naphthalen-1-yl-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1ccccc1CCSc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C19H15N5O2S/c25-24(26)17-10-4-2-7-15(17)12-13-27-19-20-21-22-23(19)18-11-5-8-14-6-1-3-9-16(14)18/h1-11H,12-13H2
InChIKeyOPMRVGNZSKKMCU-UHFFFAOYSA-N
XLogP4.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-{[1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}-N-(2-nitrophenyl)acetamide
CID 3127025
1H-Tetrazole, 5-[[(3,5-dinitrophenyl)methyl]thio]-1-phenyl-
CID 3086137
5-[(3,5-Dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
5-Benzylsulfanyl-1-(3,5-dinitrophenyl)tetrazole
CID 137651552
5-[(2,4-Dinitrophenyl)methylsulfanyl]-1-phenyl-tetrazole
CID 15272328
5-methanesulfonyl-1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazole
CID 687203
methyl {[1-(1-naphthyl)-1H-tetrazol-5-yl]thio}acetate
CID 1249414
5-[(2,4-Dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683121
5-[(2,4-Dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683122
5-[(3,5-Dinitrophenyl)methylsulfanyl]-1-(3-fluorophenyl)tetrazole
CID 90683169
5-[(3,5-Dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole
CID 90683170
5-[(3,5-Dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683172

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole?
The IUPAC name of 1-naphthalen-1-yl-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole (CID 5275118) is 1-naphthalen-1-yl-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole.
What is the SMILES notation for 1-naphthalen-1-yl-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole?
The canonical SMILES for 1-naphthalen-1-yl-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole is O=[N+]([O-])c1ccccc1CCSc1nnnn1-c1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole?
The InChIKey is OPMRVGNZSKKMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2S/c25-24(26)17-10-4-2-7-15(17)12-13-27-19-20-21-22-23(19)18-11-5-8-14-6-1-3-9-16(14)18/h1-11H,12-13H2.
What are the key properties of 1-naphthalen-1-yl-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole?
1-naphthalen-1-yl-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole has a molecular weight of 377.43 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole is sourced from PubChem (CID 5275118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).