1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole

C18H13N5O2S — CID 1249634

IUPAC1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1ccc(CSc2nnnn2-c2cccc3ccccc23)cc1
InChIInChI=1S/C18H13N5O2S/c24-23(25)15-10-8-13(9-11-15)12-26-18-19-20-21-22(18)17-7-3-5-14-4-1-2-6-16(14)17/h1-11H,12H2
InChIKeyJYFKGUQZAQFYHB-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.02
Rot. Bonds5

About 1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole

1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole (PubChem CID 1249634) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is 1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
PubChem CID1249634
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1ccc(CSc2nnnn2-c2cccc3ccccc23)cc1
InChIInChI=1S/C18H13N5O2S/c24-23(25)15-10-8-13(9-11-15)12-26-18-19-20-21-22(18)17-7-3-5-14-4-1-2-6-16(14)17/h1-11H,12H2
InChIKeyJYFKGUQZAQFYHB-UHFFFAOYSA-N
XLogP4.02
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.02
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

1-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 8692804
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole
CID 18707707
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole
CID 1017547
5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole
CID 17408580
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
1-(2,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 977337
1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650110
5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-naphthalen-1-yltetrazole
CID 134065468
1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 27091817
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-phenylacetamide
CID 2265468
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole (CID 1249634) is 1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole is O=[N+]([O-])c1ccc(CSc2nnnn2-c2cccc3ccccc23)cc1.
What is the InChIKey of 1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole?
The InChIKey is JYFKGUQZAQFYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c24-23(25)15-10-8-13(9-11-15)12-26-18-19-20-21-22(18)17-7-3-5-14-4-1-2-6-16(14)17/h1-11H,12H2.
What are the key properties of 1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole?
1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole has a molecular weight of 363.40 g/mol, XLogP of 4.02, 5 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-[(4-nitrophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 1249634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).