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

C11H16N8O3S — CID 19616934

IUPAC2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(=O)NN
InChIInChI=1S/C11H16N8O3S/c1-2-18-9(15-16-11(18)23-7-10(20)14-12)3-4-17-6-8(5-13-17)19(21)22/h5-6H,2-4,7,12H2,1H3,(H,14,20)
InChIKeyTVSGHOYDZGCANS-UHFFFAOYSA-N
MW340.37 g/mol
LogP-0.27
Rot. Bonds8

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

2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (PubChem CID 19616934) has the molecular formula C11H16N8O3S and a molecular weight of 340.37 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
PubChem CID19616934
Molecular FormulaC11H16N8O3S
Molecular Weight340.37 g/mol
Exact Mass340.11
IUPAC Name2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(=O)NN
InChIInChI=1S/C11H16N8O3S/c1-2-18-9(15-16-11(18)23-7-10(20)14-12)3-4-17-6-8(5-13-17)19(21)22/h5-6H,2-4,7,12H2,1H3,(H,14,20)
InChIKeyTVSGHOYDZGCANS-UHFFFAOYSA-N
XLogP-0.27
TPSA146.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 5-0.27
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-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The IUPAC name of 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (CID 19616934) is 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.
What is the SMILES notation for 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The canonical SMILES for 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is CCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(=O)NN.
What is the InChIKey of 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The InChIKey is TVSGHOYDZGCANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N8O3S/c1-2-18-9(15-16-11(18)23-7-10(20)14-12)3-4-17-6-8(5-13-17)19(21)22/h5-6H,2-4,7,12H2,1H3,(H,14,20).
What are the key properties of 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide has a molecular weight of 340.37 g/mol, XLogP of -0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is sourced from PubChem (CID 19616934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).