3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione

C14H14N6O2S — CID 165411683

IUPAC3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCn1cc(-c2n[nH]c(=S)n2C)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H14N6O2S/c1-3-19-8-11(13-15-16-14(23)18(13)2)12(17-19)9-5-4-6-10(7-9)20(21)22/h4-8H,3H2,1-2H3,(H,16,23)
InChIKeyLUYSSKUZSLRYMM-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.94
Rot. Bonds4

About 3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 165411683) has the molecular formula C14H14N6O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID165411683
Molecular FormulaC14H14N6O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCn1cc(-c2n[nH]c(=S)n2C)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H14N6O2S/c1-3-19-8-11(13-15-16-14(23)18(13)2)12(17-19)9-5-4-6-10(7-9)20(21)22/h4-8H,3H2,1-2H3,(H,16,23)
InChIKeyLUYSSKUZSLRYMM-UHFFFAOYSA-N
XLogP2.94
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile
CID 165411409
3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
CID 165350812
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate
CID 20848753
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 18408630
4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 1157490
3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 157036055
4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione
CID 139350280
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
3-ethyl-4-(3-nitrophenyl)-1H-pyridazin-6-one
CID 142714776
1-methyl-2-(3-nitrophenyl)imidazol-4-ol
CID 106952341
1,4-dimethyl-2-(3-nitrophenyl)imidazole
CID 174565698

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 165411683) is 3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione is CCn1cc(-c2n[nH]c(=S)n2C)c(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LUYSSKUZSLRYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2S/c1-3-19-8-11(13-15-16-14(23)18(13)2)12(17-19)9-5-4-6-10(7-9)20(21)22/h4-8H,3H2,1-2H3,(H,16,23).
What are the key properties of 3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 330.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 165411683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).