4-(2,4-dimethylphenyl)-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione

C15H16N6O2S — CID 3461584

IUPAC4-(2,4-dimethylphenyl)-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CCn3ccc([N+](=O)[O-])n3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C15H16N6O2S/c1-10-3-4-12(11(2)9-10)20-13(16-17-15(20)24)5-7-19-8-6-14(18-19)21(22)23/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,24)
InChIKeyRFBFRGWAMHCGAO-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.89
Rot. Bonds5

About 4-(2,4-dimethylphenyl)-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione

4-(2,4-dimethylphenyl)-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3461584) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID3461584
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name4-(2,4-dimethylphenyl)-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CCn3ccc([N+](=O)[O-])n3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C15H16N6O2S/c1-10-3-4-12(11(2)9-10)20-13(16-17-15(20)24)5-7-19-8-6-14(18-19)21(22)23/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,24)
InChIKeyRFBFRGWAMHCGAO-UHFFFAOYSA-N
XLogP2.89
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.89
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 4-(2,4-dimethylphenyl)-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 3461584) is 4-(2,4-dimethylphenyl)-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(CCn3ccc([N+](=O)[O-])n3)n[nH]c2=S)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RFBFRGWAMHCGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2S/c1-10-3-4-12(11(2)9-10)20-13(16-17-15(20)24)5-7-19-8-6-14(18-19)21(22)23/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,24).
What are the key properties of 4-(2,4-dimethylphenyl)-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
4-(2,4-dimethylphenyl)-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 344.40 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3461584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).