4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole

C23H17F3N4O2S — CID 126104003

IUPAC4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole
SMILESCCc1ccc(-n2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H17F3N4O2S/c1-2-15-8-11-18(12-9-15)29-21(16-6-4-3-5-7-16)27-28-22(29)33-20-13-10-17(23(24,25)26)14-19(20)30(31)32/h3-14H,2H2,1H3
InChIKeyIZKGVEROQWILKO-UHFFFAOYSA-N
MW470.48 g/mol
LogP6.57
Rot. Bonds6

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

4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole (PubChem CID 126104003) has the molecular formula C23H17F3N4O2S and a molecular weight of 470.48 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole
PubChem CID126104003
Molecular FormulaC23H17F3N4O2S
Molecular Weight470.48 g/mol
Exact Mass470.10
IUPAC Name4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole
SMILESCCc1ccc(-n2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H17F3N4O2S/c1-2-15-8-11-18(12-9-15)29-21(16-6-4-3-5-7-16)27-28-22(29)33-20-13-10-17(23(24,25)26)14-19(20)30(31)32/h3-14H,2H2,1H3
InChIKeyIZKGVEROQWILKO-UHFFFAOYSA-N
XLogP6.57
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole
CID 2797675
4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 24567112
4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 142249473
3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 2743405
3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole
CID 5048863
N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3263913
ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 17420991
4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 2804863
1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole
CID 9110423
4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 4278118
3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126128689
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
CID 4215434

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole (CID 126104003) is 4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole is CCc1ccc(-n2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nnc2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole?
The InChIKey is IZKGVEROQWILKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2S/c1-2-15-8-11-18(12-9-15)29-21(16-6-4-3-5-7-16)27-28-22(29)33-20-13-10-17(23(24,25)26)14-19(20)30(31)32/h3-14H,2H2,1H3.
What are the key properties of 4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole?
4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole has a molecular weight of 470.48 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 126104003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).