(3-nitro-1,2,4-triazol-1-yl) 2,4,6-trimethylbenzenesulfinate

C11H12N4O4S — CID 22943197

IUPAC(3-nitro-1,2,4-triazol-1-yl) 2,4,6-trimethylbenzenesulfinate
SMILESCc1cc(C)c(S(=O)On2cnc([N+](=O)[O-])n2)c(C)c1
InChIInChI=1S/C11H12N4O4S/c1-7-4-8(2)10(9(3)5-7)20(18)19-14-6-12-11(13-14)15(16)17/h4-6H,1-3H3
InChIKeyIKFLJZJMMBBVSK-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.26
Rot. Bonds4

About (3-nitro-1,2,4-triazol-1-yl) 2,4,6-trimethylbenzenesulfinate

(3-nitro-1,2,4-triazol-1-yl) 2,4,6-trimethylbenzenesulfinate (PubChem CID 22943197) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is (3-nitro-1,2,4-triazol-1-yl) 2,4,6-trimethylbenzenesulfinate.

Molecular Properties

Compound Name(3-nitro-1,2,4-triazol-1-yl) 2,4,6-trimethylbenzenesulfinate
PubChem CID22943197
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name(3-nitro-1,2,4-triazol-1-yl) 2,4,6-trimethylbenzenesulfinate
SMILESCc1cc(C)c(S(=O)On2cnc([N+](=O)[O-])n2)c(C)c1
InChIInChI=1S/C11H12N4O4S/c1-7-4-8(2)10(9(3)5-7)20(18)19-14-6-12-11(13-14)15(16)17/h4-6H,1-3H3
InChIKeyIKFLJZJMMBBVSK-UHFFFAOYSA-N
XLogP1.26
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.26
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

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CID 23116793
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CID 58722846
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CID 67972420
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Frequently Asked Questions

What is the IUPAC name of (3-nitro-1,2,4-triazol-1-yl) 2,4,6-trimethylbenzenesulfinate?
The IUPAC name of (3-nitro-1,2,4-triazol-1-yl) 2,4,6-trimethylbenzenesulfinate (CID 22943197) is (3-nitro-1,2,4-triazol-1-yl) 2,4,6-trimethylbenzenesulfinate.
What is the SMILES notation for (3-nitro-1,2,4-triazol-1-yl) 2,4,6-trimethylbenzenesulfinate?
The canonical SMILES for (3-nitro-1,2,4-triazol-1-yl) 2,4,6-trimethylbenzenesulfinate is Cc1cc(C)c(S(=O)On2cnc([N+](=O)[O-])n2)c(C)c1.
What is the InChIKey of (3-nitro-1,2,4-triazol-1-yl) 2,4,6-trimethylbenzenesulfinate?
The InChIKey is IKFLJZJMMBBVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-7-4-8(2)10(9(3)5-7)20(18)19-14-6-12-11(13-14)15(16)17/h4-6H,1-3H3.
What are the key properties of (3-nitro-1,2,4-triazol-1-yl) 2,4,6-trimethylbenzenesulfinate?
(3-nitro-1,2,4-triazol-1-yl) 2,4,6-trimethylbenzenesulfinate has a molecular weight of 296.31 g/mol, XLogP of 1.26, 4 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-triazol-1-yl) 2,4,6-trimethylbenzenesulfinate is sourced from PubChem (CID 22943197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).