5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine

C6H6N6O2S — CID 29698

IUPAC5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(N)s1
InChIInChI=1S/C6H6N6O2S/c1-11-3(12(13)14)2-8-4(11)5-9-10-6(7)15-5/h2H,1H3,(H2,7,10)
InChIKeyVDZZTXBMKRQEPO-UHFFFAOYSA-N
MW226.22 g/mol
LogP0.43
Rot. Bonds2

About 5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine

5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 29698) has the molecular formula C6H6N6O2S and a molecular weight of 226.22 g/mol. Its IUPAC name is 5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine
PubChem CID29698
Molecular FormulaC6H6N6O2S
Molecular Weight226.22 g/mol
Exact Mass226.03
IUPAC Name5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(N)s1
InChIInChI=1S/C6H6N6O2S/c1-11-3(12(13)14)2-8-4(11)5-9-10-6(7)15-5/h2H,1H3,(H2,7,10)
InChIKeyVDZZTXBMKRQEPO-UHFFFAOYSA-N
XLogP0.43
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine (CID 29698) is 5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine is Cn1c([N+](=O)[O-])cnc1-c1nnc(N)s1.
What is the InChIKey of 5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is VDZZTXBMKRQEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6O2S/c1-11-3(12(13)14)2-8-4(11)5-9-10-6(7)15-5/h2H,1H3,(H2,7,10).
What are the key properties of 5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine?
5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 226.22 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 29698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).