3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

C15H16N6O2S — CID 5013791

IUPAC3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(Cn3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)c1
InChIInChI=1S/C15H16N6O2S/c1-9-5-4-6-12(7-9)20-13(16-17-15(20)24)8-19-11(3)14(21(22)23)10(2)18-19/h4-7H,8H2,1-3H3,(H,17,24)
InChIKeyLSXPJLREELNKNA-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.01
Rot. Bonds4

About 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5013791) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID5013791
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(Cn3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)c1
InChIInChI=1S/C15H16N6O2S/c1-9-5-4-6-12(7-9)20-13(16-17-15(20)24)8-19-11(3)14(21(22)23)10(2)18-19/h4-7H,8H2,1-3H3,(H,17,24)
InChIKeyLSXPJLREELNKNA-UHFFFAOYSA-N
XLogP3.01
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 5013791) is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-n2c(Cn3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)c1.
What is the InChIKey of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LSXPJLREELNKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2S/c1-9-5-4-6-12(7-9)20-13(16-17-15(20)24)8-19-11(3)14(21(22)23)10(2)18-19/h4-7H,8H2,1-3H3,(H,17,24).
What are the key properties of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 344.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5013791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).