4-benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole

C24H27F3N4O2S — CID 155524124

IUPAC4-benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole
SMILESCCCCCCCCSc1nnc(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)n1Cc1ccccc1
InChIInChI=1S/C24H27F3N4O2S/c1-2-3-4-5-6-10-13-34-23-29-28-22(30(23)17-18-11-8-7-9-12-18)19-14-20(24(25,26)27)16-21(15-19)31(32)33/h7-9,11-12,14-16H,2-6,10,13,17H2,1H3
InChIKeyOJHQWSQNWMEMQH-UHFFFAOYSA-N
MW492.57 g/mol
LogP7.37
Rot. Bonds12

About 4-benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole

4-benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole (PubChem CID 155524124) has the molecular formula C24H27F3N4O2S and a molecular weight of 492.57 g/mol. Its IUPAC name is 4-benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole
PubChem CID155524124
Molecular FormulaC24H27F3N4O2S
Molecular Weight492.57 g/mol
Exact Mass492.18
IUPAC Name4-benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole
SMILESCCCCCCCCSc1nnc(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)n1Cc1ccccc1
InChIInChI=1S/C24H27F3N4O2S/c1-2-3-4-5-6-10-13-34-23-29-28-22(30(23)17-18-11-8-7-9-12-18)19-14-20(24(25,26)27)16-21(15-19)31(32)33/h7-9,11-12,14-16H,2-6,10,13,17H2,1H3
InChIKeyOJHQWSQNWMEMQH-UHFFFAOYSA-N
XLogP7.37
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Benzyl-3-benzylsulfanyl-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 151363208
3-Benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 155569154
4-allyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775662
4-benzyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775665
4-Methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1316660
4-methyl-3-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-5-phenyl-4H-1,2,4-triazole
CID 1328875
3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 2193950
3-(2-Chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 44528890
4-Benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole
CID 155520099
4-Benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole
CID 155524666
4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 155525461
4-Benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole
CID 155525706

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole (CID 155524124) is 4-benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole is CCCCCCCCSc1nnc(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole?
The InChIKey is OJHQWSQNWMEMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2S/c1-2-3-4-5-6-10-13-34-23-29-28-22(30(23)17-18-11-8-7-9-12-18)19-14-20(24(25,26)27)16-21(15-19)31(32)33/h7-9,11-12,14-16H,2-6,10,13,17H2,1H3.
What are the key properties of 4-benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole?
4-benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole has a molecular weight of 492.57 g/mol, XLogP of 7.37, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 155524124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).