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

C7H8N6O2S — CID 1254470

IUPAC5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1nc([N+](=O)[O-])cn1Cc1nnc(N)s1
InChIInChI=1S/C7H8N6O2S/c1-4-9-5(13(14)15)2-12(4)3-6-10-11-7(8)16-6/h2H,3H2,1H3,(H2,8,11)
InChIKeyCMQLQZUEMSAGST-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.58
Rot. Bonds3

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

5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 1254470) has the molecular formula C7H8N6O2S and a molecular weight of 240.25 g/mol. Its IUPAC name is 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID1254470
Molecular FormulaC7H8N6O2S
Molecular Weight240.25 g/mol
Exact Mass240.04
IUPAC Name5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1nc([N+](=O)[O-])cn1Cc1nnc(N)s1
InChIInChI=1S/C7H8N6O2S/c1-4-9-5(13(14)15)2-12(4)3-6-10-11-7(8)16-6/h2H,3H2,1H3,(H2,8,11)
InChIKeyCMQLQZUEMSAGST-UHFFFAOYSA-N
XLogP0.58
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.58
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-[(2-methyl-4-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 1254470) is 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is Cc1nc([N+](=O)[O-])cn1Cc1nnc(N)s1.
What is the InChIKey of 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is CMQLQZUEMSAGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N6O2S/c1-4-9-5(13(14)15)2-12(4)3-6-10-11-7(8)16-6/h2H,3H2,1H3,(H2,8,11).
What are the key properties of 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 240.25 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-4-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 1254470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).