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

C10H14N8O3S — CID 19619602

IUPAC2-[[4-ethyl-5-(1-methyl-4-nitropyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCCn1c(SCC(=O)NN)nnc1-c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N8O3S/c1-3-17-9(8-6(18(20)21)4-16(2)15-8)13-14-10(17)22-5-7(19)12-11/h4H,3,5,11H2,1-2H3,(H,12,19)
InChIKeySLKMCDQPSJGTES-UHFFFAOYSA-N
MW326.34 g/mol
LogP-0.31
Rot. Bonds6

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

2-[[4-ethyl-5-(1-methyl-4-nitropyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (PubChem CID 19619602) has the molecular formula C10H14N8O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(1-methyl-4-nitropyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(1-methyl-4-nitropyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
PubChem CID19619602
Molecular FormulaC10H14N8O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name2-[[4-ethyl-5-(1-methyl-4-nitropyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCCn1c(SCC(=O)NN)nnc1-c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N8O3S/c1-3-17-9(8-6(18(20)21)4-16(2)15-8)13-14-10(17)22-5-7(19)12-11/h4H,3,5,11H2,1-2H3,(H,12,19)
InChIKeySLKMCDQPSJGTES-UHFFFAOYSA-N
XLogP-0.31
TPSA146.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 5-0.31
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-ethyl-5-(1-methyl-4-nitropyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The IUPAC name of 2-[[4-ethyl-5-(1-methyl-4-nitropyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (CID 19619602) is 2-[[4-ethyl-5-(1-methyl-4-nitropyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.
What is the SMILES notation for 2-[[4-ethyl-5-(1-methyl-4-nitropyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The canonical SMILES for 2-[[4-ethyl-5-(1-methyl-4-nitropyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is CCn1c(SCC(=O)NN)nnc1-c1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-ethyl-5-(1-methyl-4-nitropyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The InChIKey is SLKMCDQPSJGTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N8O3S/c1-3-17-9(8-6(18(20)21)4-16(2)15-8)13-14-10(17)22-5-7(19)12-11/h4H,3,5,11H2,1-2H3,(H,12,19).
What are the key properties of 2-[[4-ethyl-5-(1-methyl-4-nitropyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
2-[[4-ethyl-5-(1-methyl-4-nitropyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide has a molecular weight of 326.34 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(1-methyl-4-nitropyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is sourced from PubChem (CID 19619602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).