2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C12H11N7O4S — CID 169499252

IUPAC2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCc1cccc(-c2nc3nc(S(C)(=O)=O)nc(N)n3n2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N7O4S/c1-6-4-3-5-7(8(6)19(20)21)9-14-11-16-12(24(2,22)23)15-10(13)18(11)17-9/h3-5H,1-2H3,(H2,13,14,15,16,17)
InChIKeyOEAVPWGPMSPQDX-UHFFFAOYSA-N
MW349.33 g/mol
LogP0.39
Rot. Bonds3

About 2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169499252) has the molecular formula C12H11N7O4S and a molecular weight of 349.33 g/mol. Its IUPAC name is 2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID169499252
Molecular FormulaC12H11N7O4S
Molecular Weight349.33 g/mol
Exact Mass349.06
IUPAC Name2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCc1cccc(-c2nc3nc(S(C)(=O)=O)nc(N)n3n2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N7O4S/c1-6-4-3-5-7(8(6)19(20)21)9-14-11-16-12(24(2,22)23)15-10(13)18(11)17-9/h3-5H,1-2H3,(H2,13,14,15,16,17)
InChIKeyOEAVPWGPMSPQDX-UHFFFAOYSA-N
XLogP0.39
TPSA159.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169499252) is 2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Cc1cccc(-c2nc3nc(S(C)(=O)=O)nc(N)n3n2)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is OEAVPWGPMSPQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O4S/c1-6-4-3-5-7(8(6)19(20)21)9-14-11-16-12(24(2,22)23)15-10(13)18(11)17-9/h3-5H,1-2H3,(H2,13,14,15,16,17).
What are the key properties of 2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 349.33 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169499252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).