4-methylsulfanyl-6-(4-nitroimidazol-1-yl)-N-propan-2-yl-1,3,5-triazin-2-amine

C10H13N7O2S — CID 110189200

IUPAC4-methylsulfanyl-6-(4-nitroimidazol-1-yl)-N-propan-2-yl-1,3,5-triazin-2-amine
SMILESCSc1nc(NC(C)C)nc(-n2cnc([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H13N7O2S/c1-6(2)12-8-13-9(15-10(14-8)20-3)16-4-7(11-5-16)17(18)19/h4-6H,1-3H3,(H,12,13,14,15)
InChIKeyKWZKFZFJWUKTKR-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.51
Rot. Bonds5

About 4-methylsulfanyl-6-(4-nitroimidazol-1-yl)-N-propan-2-yl-1,3,5-triazin-2-amine

4-methylsulfanyl-6-(4-nitroimidazol-1-yl)-N-propan-2-yl-1,3,5-triazin-2-amine (PubChem CID 110189200) has the molecular formula C10H13N7O2S and a molecular weight of 295.33 g/mol. Its IUPAC name is 4-methylsulfanyl-6-(4-nitroimidazol-1-yl)-N-propan-2-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-methylsulfanyl-6-(4-nitroimidazol-1-yl)-N-propan-2-yl-1,3,5-triazin-2-amine
PubChem CID110189200
Molecular FormulaC10H13N7O2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name4-methylsulfanyl-6-(4-nitroimidazol-1-yl)-N-propan-2-yl-1,3,5-triazin-2-amine
SMILESCSc1nc(NC(C)C)nc(-n2cnc([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H13N7O2S/c1-6(2)12-8-13-9(15-10(14-8)20-3)16-4-7(11-5-16)17(18)19/h4-6H,1-3H3,(H,12,13,14,15)
InChIKeyKWZKFZFJWUKTKR-UHFFFAOYSA-N
XLogP1.51
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-6-(4-nitroimidazol-1-yl)-N-propan-2-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-methylsulfanyl-6-(4-nitroimidazol-1-yl)-N-propan-2-yl-1,3,5-triazin-2-amine (CID 110189200) is 4-methylsulfanyl-6-(4-nitroimidazol-1-yl)-N-propan-2-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-methylsulfanyl-6-(4-nitroimidazol-1-yl)-N-propan-2-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-methylsulfanyl-6-(4-nitroimidazol-1-yl)-N-propan-2-yl-1,3,5-triazin-2-amine is CSc1nc(NC(C)C)nc(-n2cnc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-methylsulfanyl-6-(4-nitroimidazol-1-yl)-N-propan-2-yl-1,3,5-triazin-2-amine?
The InChIKey is KWZKFZFJWUKTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O2S/c1-6(2)12-8-13-9(15-10(14-8)20-3)16-4-7(11-5-16)17(18)19/h4-6H,1-3H3,(H,12,13,14,15).
What are the key properties of 4-methylsulfanyl-6-(4-nitroimidazol-1-yl)-N-propan-2-yl-1,3,5-triazin-2-amine?
4-methylsulfanyl-6-(4-nitroimidazol-1-yl)-N-propan-2-yl-1,3,5-triazin-2-amine has a molecular weight of 295.33 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-6-(4-nitroimidazol-1-yl)-N-propan-2-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 110189200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).