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

C12H11N7O2S — CID 169499173

IUPAC2-(2-methyl-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCSc1nc(N)n2nc(-c3ccc([N+](=O)[O-])cc3C)nc2n1
InChIInChI=1S/C12H11N7O2S/c1-6-5-7(19(20)21)3-4-8(6)9-14-11-16-12(22-2)15-10(13)18(11)17-9/h3-5H,1-2H3,(H2,13,14,15,16,17)
InChIKeyJXKJHXCQJMQYDZ-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.71
Rot. Bonds3

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

2-(2-methyl-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169499173) has the molecular formula C12H11N7O2S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-(2-methyl-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(2-methyl-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID169499173
Molecular FormulaC12H11N7O2S
Molecular Weight317.33 g/mol
Exact Mass317.07
IUPAC Name2-(2-methyl-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCSc1nc(N)n2nc(-c3ccc([N+](=O)[O-])cc3C)nc2n1
InChIInChI=1S/C12H11N7O2S/c1-6-5-7(19(20)21)3-4-8(6)9-14-11-16-12(22-2)15-10(13)18(11)17-9/h3-5H,1-2H3,(H2,13,14,15,16,17)
InChIKeyJXKJHXCQJMQYDZ-UHFFFAOYSA-N
XLogP1.71
TPSA125.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-(2-bromo-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499354
2-(2-methyl-5-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499175
N,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 134430994
2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499659
2-(5-chloro-2-pyridinyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499369
1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene
CID 23565474
4-methyl-3-(2-methyl-4-nitrophenyl)-1,2,4-triazole
CID 115395412
(2-chloro-4-nitrophenyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 16960410
3-bromo-7-chloro-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrazin-4-amine
CID 171482955
4-fluoro-3-(2-methyl-4-nitrophenyl)pyridine
CID 66714730
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803
2-(2-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499564

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(2-methyl-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169499173) is 2-(2-methyl-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(2-methyl-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(2-methyl-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is CSc1nc(N)n2nc(-c3ccc([N+](=O)[O-])cc3C)nc2n1.
What is the InChIKey of 2-(2-methyl-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is JXKJHXCQJMQYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O2S/c1-6-5-7(19(20)21)3-4-8(6)9-14-11-16-12(22-2)15-10(13)18(11)17-9/h3-5H,1-2H3,(H2,13,14,15,16,17).
What are the key properties of 2-(2-methyl-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(2-methyl-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 317.33 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169499173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).