2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetohydrazide

C6H9N5O3S — CID 4871888

IUPAC2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetohydrazide
SMILESCc1nc(SCC(=O)NN)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H9N5O3S/c1-3-8-5(11(13)14)6(9-3)15-2-4(12)10-7/h2,7H2,1H3,(H,8,9)(H,10,12)
InChIKeyMESGIUOLGGLIBH-UHFFFAOYSA-N
MW231.24 g/mol
LogP-0.29
Rot. Bonds4

About 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetohydrazide

2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetohydrazide (PubChem CID 4871888) has the molecular formula C6H9N5O3S and a molecular weight of 231.24 g/mol. Its IUPAC name is 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetohydrazide.

Molecular Properties

Compound Name2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetohydrazide
PubChem CID4871888
Molecular FormulaC6H9N5O3S
Molecular Weight231.24 g/mol
Exact Mass231.04
IUPAC Name2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetohydrazide
SMILESCc1nc(SCC(=O)NN)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H9N5O3S/c1-3-8-5(11(13)14)6(9-3)15-2-4(12)10-7/h2,7H2,1H3,(H,8,9)(H,10,12)
InChIKeyMESGIUOLGGLIBH-UHFFFAOYSA-N
XLogP-0.29
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetohydrazide?
The IUPAC name of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetohydrazide (CID 4871888) is 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetohydrazide.
What is the SMILES notation for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetohydrazide?
The canonical SMILES for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetohydrazide is Cc1nc(SCC(=O)NN)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetohydrazide?
The InChIKey is MESGIUOLGGLIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O3S/c1-3-8-5(11(13)14)6(9-3)15-2-4(12)10-7/h2,7H2,1H3,(H,8,9)(H,10,12).
What are the key properties of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetohydrazide?
2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetohydrazide has a molecular weight of 231.24 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetohydrazide is sourced from PubChem (CID 4871888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).