1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole

C12H15N5O2S — CID 35189833

IUPAC1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
SMILESCC(C)(C)n1nnnc1SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2S/c1-12(2,3)16-11(13-14-15-16)20-8-9-6-4-5-7-10(9)17(18)19/h4-7H,8H2,1-3H3
InChIKeyOPLAYKOYFJGHHB-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.63
Rot. Bonds4

About 1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole

1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole (PubChem CID 35189833) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
PubChem CID35189833
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
SMILESCC(C)(C)n1nnnc1SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2S/c1-12(2,3)16-11(13-14-15-16)20-8-9-6-4-5-7-10(9)17(18)19/h4-7H,8H2,1-3H3
InChIKeyOPLAYKOYFJGHHB-UHFFFAOYSA-N
XLogP2.63
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.63
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-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 900999
1-(2-methoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 26576878
3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 727587
6-[(2-nitrophenyl)methylsulfanyl]pyridazin-3-amine
CID 15032611
5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683121
3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole
CID 14066214
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 27045960
1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66217252
3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 57475390
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215169
4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole
CID 47096369

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole (CID 35189833) is 1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole is CC(C)(C)n1nnnc1SCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole?
The InChIKey is OPLAYKOYFJGHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-12(2,3)16-11(13-14-15-16)20-8-9-6-4-5-7-10(9)17(18)19/h4-7H,8H2,1-3H3.
What are the key properties of 1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole?
1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole has a molecular weight of 293.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 35189833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).