(1-methyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol

C8H8N6O4S — CID 88839275

IUPAC(1-methyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol
SMILESCn1c([N+](=O)[O-])cnc1C(S)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C8H8N6O4S/c1-11-6(14(17)18)3-9-7(11)8(19)12-4-5(2-10-12)13(15)16/h2-4,8,19H,1H3
InChIKeyQXWWGYDCNFUMLP-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.91
Rot. Bonds4

About (1-methyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol

(1-methyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol (PubChem CID 88839275) has the molecular formula C8H8N6O4S and a molecular weight of 284.26 g/mol. Its IUPAC name is (1-methyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol.

Molecular Properties

Compound Name(1-methyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol
PubChem CID88839275
Molecular FormulaC8H8N6O4S
Molecular Weight284.26 g/mol
Exact Mass284.03
IUPAC Name(1-methyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol
SMILESCn1c([N+](=O)[O-])cnc1C(S)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C8H8N6O4S/c1-11-6(14(17)18)3-9-7(11)8(19)12-4-5(2-10-12)13(15)16/h2-4,8,19H,1H3
InChIKeyQXWWGYDCNFUMLP-UHFFFAOYSA-N
XLogP0.91
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.91
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol?
The IUPAC name of (1-methyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol (CID 88839275) is (1-methyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol.
What is the SMILES notation for (1-methyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol?
The canonical SMILES for (1-methyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol is Cn1c([N+](=O)[O-])cnc1C(S)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of (1-methyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol?
The InChIKey is QXWWGYDCNFUMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O4S/c1-11-6(14(17)18)3-9-7(11)8(19)12-4-5(2-10-12)13(15)16/h2-4,8,19H,1H3.
What are the key properties of (1-methyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol?
(1-methyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol has a molecular weight of 284.26 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol is sourced from PubChem (CID 88839275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).