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

C13H20N8O3S — CID 19618209

IUPAC2-[[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCCn1c(CCn2nc(C)c([N+](=O)[O-])c2C)nnc1SCC(=O)NN
InChIInChI=1S/C13H20N8O3S/c1-4-19-10(16-17-13(19)25-7-11(22)15-14)5-6-20-9(3)12(21(23)24)8(2)18-20/h4-7,14H2,1-3H3,(H,15,22)
InChIKeyKHPWMMJHOAUEJF-UHFFFAOYSA-N
MW368.42 g/mol
LogP0.34
Rot. Bonds8

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

2-[[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (PubChem CID 19618209) has the molecular formula C13H20N8O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.

Molecular Properties

Compound Name2-[[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
PubChem CID19618209
Molecular FormulaC13H20N8O3S
Molecular Weight368.42 g/mol
Exact Mass368.14
IUPAC Name2-[[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCCn1c(CCn2nc(C)c([N+](=O)[O-])c2C)nnc1SCC(=O)NN
InChIInChI=1S/C13H20N8O3S/c1-4-19-10(16-17-13(19)25-7-11(22)15-14)5-6-20-9(3)12(21(23)24)8(2)18-20/h4-7,14H2,1-3H3,(H,15,22)
InChIKeyKHPWMMJHOAUEJF-UHFFFAOYSA-N
XLogP0.34
TPSA146.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 50.34
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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Related Compounds

5-(3,5-dimethyl-4-nitropyrazol-1-yl)pentanehydrazide
CID 63577216
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4502653
2-[[5-(4-chloro-1-methylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 19619600
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 4773949
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2820514
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methylpyrimidin-2-yl)propanamide
CID 154755562
N'-acetyl-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 1451294
N-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 119529652
2-[[5-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 19619595
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 102534000

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The IUPAC name of 2-[[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (CID 19618209) is 2-[[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.
What is the SMILES notation for 2-[[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The canonical SMILES for 2-[[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is CCn1c(CCn2nc(C)c([N+](=O)[O-])c2C)nnc1SCC(=O)NN.
What is the InChIKey of 2-[[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The InChIKey is KHPWMMJHOAUEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N8O3S/c1-4-19-10(16-17-13(19)25-7-11(22)15-14)5-6-20-9(3)12(21(23)24)8(2)18-20/h4-7,14H2,1-3H3,(H,15,22).
What are the key properties of 2-[[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
2-[[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide has a molecular weight of 368.42 g/mol, XLogP of 0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is sourced from PubChem (CID 19618209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).