2-[[4-methyl-5-(1-methyl-4-nitropyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

C9H12N8O3S — CID 19619584

IUPAC2-[[4-methyl-5-(1-methyl-4-nitropyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCn1ncc([N+](=O)[O-])c1-c1nnc(SCC(=O)NN)n1C
InChIInChI=1S/C9H12N8O3S/c1-15-8(7-5(17(19)20)3-11-16(7)2)13-14-9(15)21-4-6(18)12-10/h3H,4,10H2,1-2H3,(H,12,18)
InChIKeyJBRGWMYAZYGERM-UHFFFAOYSA-N
MW312.32 g/mol
LogP-0.79
Rot. Bonds5

About 2-[[4-methyl-5-(1-methyl-4-nitropyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

2-[[4-methyl-5-(1-methyl-4-nitropyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (PubChem CID 19619584) has the molecular formula C9H12N8O3S and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[[4-methyl-5-(1-methyl-4-nitropyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.

Molecular Properties

Compound Name2-[[4-methyl-5-(1-methyl-4-nitropyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
PubChem CID19619584
Molecular FormulaC9H12N8O3S
Molecular Weight312.32 g/mol
Exact Mass312.08
IUPAC Name2-[[4-methyl-5-(1-methyl-4-nitropyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCn1ncc([N+](=O)[O-])c1-c1nnc(SCC(=O)NN)n1C
InChIInChI=1S/C9H12N8O3S/c1-15-8(7-5(17(19)20)3-11-16(7)2)13-14-9(15)21-4-6(18)12-10/h3H,4,10H2,1-2H3,(H,12,18)
InChIKeyJBRGWMYAZYGERM-UHFFFAOYSA-N
XLogP-0.79
TPSA146.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[[4-methyl-5-(1-methyl-4-nitropyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The IUPAC name of 2-[[4-methyl-5-(1-methyl-4-nitropyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (CID 19619584) is 2-[[4-methyl-5-(1-methyl-4-nitropyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.
What is the SMILES notation for 2-[[4-methyl-5-(1-methyl-4-nitropyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The canonical SMILES for 2-[[4-methyl-5-(1-methyl-4-nitropyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is Cn1ncc([N+](=O)[O-])c1-c1nnc(SCC(=O)NN)n1C.
What is the InChIKey of 2-[[4-methyl-5-(1-methyl-4-nitropyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The InChIKey is JBRGWMYAZYGERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N8O3S/c1-15-8(7-5(17(19)20)3-11-16(7)2)13-14-9(15)21-4-6(18)12-10/h3H,4,10H2,1-2H3,(H,12,18).
What are the key properties of 2-[[4-methyl-5-(1-methyl-4-nitropyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
2-[[4-methyl-5-(1-methyl-4-nitropyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide has a molecular weight of 312.32 g/mol, XLogP of -0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(1-methyl-4-nitropyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is sourced from PubChem (CID 19619584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).