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

C15H15FN6O2S — CID 4748301

IUPAC3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C(C)c2n[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H15FN6O2S/c1-8-13(22(23)24)9(2)21(19-8)10(3)14-17-18-15(25)20(14)12-6-4-11(16)5-7-12/h4-7,10H,1-3H3,(H,18,25)
InChIKeyPPKBFXUTUKDSEK-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.40
Rot. Bonds4

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

3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4748301) has the molecular formula C15H15FN6O2S and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID4748301
Molecular FormulaC15H15FN6O2S
Molecular Weight362.39 g/mol
Exact Mass362.10
IUPAC Name3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C(C)c2n[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H15FN6O2S/c1-8-13(22(23)24)9(2)21(19-8)10(3)14-17-18-15(25)20(14)12-6-4-11(16)5-7-12/h4-7,10H,1-3H3,(H,18,25)
InChIKeyPPKBFXUTUKDSEK-UHFFFAOYSA-N
XLogP3.40
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.40
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-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 4748301) is 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is Cc1nn(C(C)c2n[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PPKBFXUTUKDSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN6O2S/c1-8-13(22(23)24)9(2)21(19-8)10(3)14-17-18-15(25)20(14)12-6-4-11(16)5-7-12/h4-7,10H,1-3H3,(H,18,25).
What are the key properties of 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 362.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4748301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).