3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole

C17H24N4O4S — CID 624916

IUPAC3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)n2cnc([N+](=O)[O-])n2)c(C(C)C)c1
InChIInChI=1S/C17H24N4O4S/c1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)26(24,25)20-9-18-17(19-20)21(22)23/h7-12H,1-6H3
InChIKeyXJBNCASBZVSLGO-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.79
Rot. Bonds6

About 3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole

3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole (PubChem CID 624916) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
PubChem CID624916
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)n2cnc([N+](=O)[O-])n2)c(C(C)C)c1
InChIInChI=1S/C17H24N4O4S/c1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)26(24,25)20-9-18-17(19-20)21(22)23/h7-12H,1-6H3
InChIKeyXJBNCASBZVSLGO-UHFFFAOYSA-N
XLogP3.79
TPSA107.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.79
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-((2,4,6-Trimethylphenyl)sulfonyl)-1H-1,2,4-triazole
CID 521491
2,4,6-trimethyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
CID 3113465
3-Nitro-1-(2,4,6-trimethylbenzene-1-sulfonyl)-1H-1,2,4-triazole
CID 716901
1-(p-Toluenesulfonyl)-3-nitro-1,2,4-triazole
CID 688072
1-((2,4,6-Tris(isopropyl)phenyl)sulphonyl)-1H-1,2,4-triazole
CID 688654
5-Nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole
CID 13871427
1-Nitro-3-[2,3,4-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
CID 21462464
(3-Nitro-1,2,4-triazol-1-yl) 2,4,6-trimethylbenzenesulfinate
CID 22943197
1-(2-Methylphenyl)sulfonyl-3-nitro-1,2,4-triazole
CID 23116793
1-[2,6-Di(propan-2-yl)-4-propylphenyl]sulfonyl-1,2,4-triazole
CID 58722846
1-Nitro-1,2,4-triazole;2,4,6-trimethylbenzenesulfinate
CID 69408736
3-Nitroso-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole
CID 89100430

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole?
The IUPAC name of 3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole (CID 624916) is 3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole.
What is the SMILES notation for 3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole?
The canonical SMILES for 3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole is CC(C)c1cc(C(C)C)c(S(=O)(=O)n2cnc([N+](=O)[O-])n2)c(C(C)C)c1.
What is the InChIKey of 3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole?
The InChIKey is XJBNCASBZVSLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)26(24,25)20-9-18-17(19-20)21(22)23/h7-12H,1-6H3.
What are the key properties of 3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole?
3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole has a molecular weight of 380.47 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole is sourced from PubChem (CID 624916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).