3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

C26H23F3N4O2S — CID 2743405

IUPAC3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H23F3N4O2S/c1-25(2,3)19-11-9-18(10-12-19)23-30-31-24(36-16-17-7-13-21(14-8-17)33(34)35)32(23)22-6-4-5-20(15-22)26(27,28)29/h4-15H,16H2,1-3H3
InChIKeyPSNIVCQKGOJHRC-UHFFFAOYSA-N
MW512.56 g/mol
LogP7.45
Rot. Bonds6

About 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 2743405) has the molecular formula C26H23F3N4O2S and a molecular weight of 512.56 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID2743405
Molecular FormulaC26H23F3N4O2S
Molecular Weight512.56 g/mol
Exact Mass512.15
IUPAC Name3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H23F3N4O2S/c1-25(2,3)19-11-9-18(10-12-19)23-30-31-24(36-16-17-7-13-21(14-8-17)33(34)35)32(23)22-6-4-5-20(15-22)26(27,28)29/h4-15H,16H2,1-3H3
InChIKeyPSNIVCQKGOJHRC-UHFFFAOYSA-N
XLogP7.45
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 57.45
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

2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine
CID 2781960
3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4212565
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 5239617
4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1272978
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1424828
N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810469
3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 16538426
3-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine
CID 24718535
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole
CID 126104003
3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4663466
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 1316625

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 2743405) is 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is CC(C)(C)c1ccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is PSNIVCQKGOJHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O2S/c1-25(2,3)19-11-9-18(10-12-19)23-30-31-24(36-16-17-7-13-21(14-8-17)33(34)35)32(23)22-6-4-5-20(15-22)26(27,28)29/h4-15H,16H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 512.56 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 2743405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).