3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole

C9H12N6O2S — CID 19716399

IUPAC3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCCc1nnc(SCn2cc([N+](=O)[O-])cn2)n1C
InChIInChI=1S/C9H12N6O2S/c1-3-8-11-12-9(13(8)2)18-6-14-5-7(4-10-14)15(16)17/h4-5H,3,6H2,1-2H3
InChIKeyRHTHOYJGUXXIJF-UHFFFAOYSA-N
MW268.30 g/mol
LogP1.23
Rot. Bonds5

About 3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole

3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19716399) has the molecular formula C9H12N6O2S and a molecular weight of 268.30 g/mol. Its IUPAC name is 3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID19716399
Molecular FormulaC9H12N6O2S
Molecular Weight268.30 g/mol
Exact Mass268.07
IUPAC Name3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCCc1nnc(SCn2cc([N+](=O)[O-])cn2)n1C
InChIInChI=1S/C9H12N6O2S/c1-3-8-11-12-9(13(8)2)18-6-14-5-7(4-10-14)15(16)17/h4-5H,3,6H2,1-2H3
InChIKeyRHTHOYJGUXXIJF-UHFFFAOYSA-N
XLogP1.23
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 17264351
4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19715793
4-ethyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazole
CID 17266593
4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719277
3-[1-(4-fluorophenoxy)ethyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19640470
3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19720966
1-butyl-4-nitropyrazole
CID 50999673
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
4-methyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 17381814
4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 27521490
4-methyl-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 27521489
3-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 21164089

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (CID 19716399) is 3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is CCc1nnc(SCn2cc([N+](=O)[O-])cn2)n1C.
What is the InChIKey of 3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is RHTHOYJGUXXIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2S/c1-3-8-11-12-9(13(8)2)18-6-14-5-7(4-10-14)15(16)17/h4-5H,3,6H2,1-2H3.
What are the key properties of 3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 268.30 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19716399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).