3-[(4-methylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole

C28H36F3N3S — CID 2743645

IUPAC3-[(4-methylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
SMILESCCCCCCCCCCCc1nnc(SCc2ccc(C)cc2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C28H36F3N3S/c1-3-4-5-6-7-8-9-10-11-16-26-32-33-27(35-21-23-19-17-22(2)18-20-23)34(26)25-15-13-12-14-24(25)28(29,30)31/h12-15,17-20H,3-11,16,21H2,1-2H3
InChIKeyRBYRLNFAFAHFKK-UHFFFAOYSA-N
MW503.68 g/mol
LogP8.96
Rot. Bonds14

About 3-[(4-methylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole

3-[(4-methylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole (PubChem CID 2743645) has the molecular formula C28H36F3N3S and a molecular weight of 503.68 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
PubChem CID2743645
Molecular FormulaC28H36F3N3S
Molecular Weight503.68 g/mol
Exact Mass503.26
IUPAC Name3-[(4-methylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
SMILESCCCCCCCCCCCc1nnc(SCc2ccc(C)cc2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C28H36F3N3S/c1-3-4-5-6-7-8-9-10-11-16-26-32-33-27(35-21-23-19-17-22(2)18-20-23)34(26)25-15-13-12-14-24(25)28(29,30)31/h12-15,17-20H,3-11,16,21H2,1-2H3
InChIKeyRBYRLNFAFAHFKK-UHFFFAOYSA-N
XLogP8.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole?
The IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole (CID 2743645) is 3-[(4-methylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole is CCCCCCCCCCCc1nnc(SCc2ccc(C)cc2)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole?
The InChIKey is RBYRLNFAFAHFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3S/c1-3-4-5-6-7-8-9-10-11-16-26-32-33-27(35-21-23-19-17-22(2)18-20-23)34(26)25-15-13-12-14-24(25)28(29,30)31/h12-15,17-20H,3-11,16,21H2,1-2H3.
What are the key properties of 3-[(4-methylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole?
3-[(4-methylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole has a molecular weight of 503.68 g/mol, XLogP of 8.96, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole is sourced from PubChem (CID 2743645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).