5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine

C10H7N7O2S — CID 112724176

IUPAC5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine
SMILESNc1ncnc(Sc2nnc3ccccn23)c1[N+](=O)[O-]
InChIInChI=1S/C10H7N7O2S/c11-8-7(17(18)19)9(13-5-12-8)20-10-15-14-6-3-1-2-4-16(6)10/h1-5H,(H2,11,12,13)
InChIKeyDBRGRSFTFGZRNW-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.16
Rot. Bonds3

About 5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine

5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine (PubChem CID 112724176) has the molecular formula C10H7N7O2S and a molecular weight of 289.28 g/mol. Its IUPAC name is 5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine
PubChem CID112724176
Molecular FormulaC10H7N7O2S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Name5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine
SMILESNc1ncnc(Sc2nnc3ccccn23)c1[N+](=O)[O-]
InChIInChI=1S/C10H7N7O2S/c11-8-7(17(18)19)9(13-5-12-8)20-10-15-14-6-3-1-2-4-16(6)10/h1-5H,(H2,11,12,13)
InChIKeyDBRGRSFTFGZRNW-UHFFFAOYSA-N
XLogP1.16
TPSA125.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.16
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

6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 104604941
6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 80889307
6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine
CID 3564117
3-(3-chloropyrazin-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine
CID 55126639
[5-propyl-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-yl]hydrazine
CID 80929836
5-nitro-6-(1,2,4-thiadiazol-5-ylsulfanyl)pyrimidin-4-amine
CID 80894310
N-methyl-5-propyl-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine
CID 80883794
3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrazine-2-carboxylic acid
CID 62849134
3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 727587
6-imidazo[1,2-a]pyridin-5-yl-5-nitropyrimidin-4-amine
CID 102627390
3-[(3,5-dibromo-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 113413907
5-methyl-2-propyl-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine
CID 80990134

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine?
The IUPAC name of 5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine (CID 112724176) is 5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine.
What is the SMILES notation for 5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine?
The canonical SMILES for 5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine is Nc1ncnc(Sc2nnc3ccccn23)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine?
The InChIKey is DBRGRSFTFGZRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N7O2S/c11-8-7(17(18)19)9(13-5-12-8)20-10-15-14-6-3-1-2-4-16(6)10/h1-5H,(H2,11,12,13).
What are the key properties of 5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine?
5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine has a molecular weight of 289.28 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine is sourced from PubChem (CID 112724176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).