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

C15H14ClFN6O2S — CID 999024

IUPAC4-(3-chloro-4-fluorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(CCc2n[nH]c(=S)n2-c2ccc(F)c(Cl)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H14ClFN6O2S/c1-8-14(23(24)25)9(2)21(20-8)6-5-13-18-19-15(26)22(13)10-3-4-12(17)11(16)7-10/h3-4,7H,5-6H2,1-2H3,(H,19,26)
InChIKeySBCMXNYFDTYMDB-UHFFFAOYSA-N
MW396.84 g/mol
LogP3.69
Rot. Bonds5

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

4-(3-chloro-4-fluorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 999024) has the molecular formula C15H14ClFN6O2S and a molecular weight of 396.84 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID999024
Molecular FormulaC15H14ClFN6O2S
Molecular Weight396.84 g/mol
Exact Mass396.06
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(CCc2n[nH]c(=S)n2-c2ccc(F)c(Cl)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H14ClFN6O2S/c1-8-14(23(24)25)9(2)21(20-8)6-5-13-18-19-15(26)22(13)10-3-4-12(17)11(16)7-10/h3-4,7H,5-6H2,1-2H3,(H,19,26)
InChIKeySBCMXNYFDTYMDB-UHFFFAOYSA-N
XLogP3.69
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 53.69
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

4-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 998614
3-(2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}ethyl)-4-(3-methylphenyl)-5-sulfanyl-4H-1,2,4-triazole
CID 998946
3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 1000574
5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 4151261
3-(4-chloro-1,5-dimethyl-3-pyrazolyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 4302597
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5013791
5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843878
1-(3-Chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea
CID 999067
4-(4-chlorophenyl)-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazol-3-yl hydrosulfide
CID 1000519
4-(3-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 998799
4-(3-chlorophenyl)-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazol-3-yl hydrosulfide
CID 998481
4-(4-fluorophenyl)-3-(1-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}ethyl)-5-sulfanyl-4H-1,2,4-triazole
CID 4748301

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 999024) is 4-(3-chloro-4-fluorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is Cc1nn(CCc2n[nH]c(=S)n2-c2ccc(F)c(Cl)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is SBCMXNYFDTYMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN6O2S/c1-8-14(23(24)25)9(2)21(20-8)6-5-13-18-19-15(26)22(13)10-3-4-12(17)11(16)7-10/h3-4,7H,5-6H2,1-2H3,(H,19,26).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
4-(3-chloro-4-fluorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 396.84 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 999024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).