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

C27H33ClF3N3S — CID 2743646

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
SMILESCCCCCCCCCCCc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C27H33ClF3N3S/c1-2-3-4-5-6-7-8-9-10-15-25-32-33-26(35-20-21-16-18-22(28)19-17-21)34(25)24-14-12-11-13-23(24)27(29,30)31/h11-14,16-19H,2-10,15,20H2,1H3
InChIKeyLEZGQSVFUMXADZ-UHFFFAOYSA-N
MW524.10 g/mol
LogP9.31
Rot. Bonds14

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

3-[(4-chlorophenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole (PubChem CID 2743646) has the molecular formula C27H33ClF3N3S and a molecular weight of 524.10 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
PubChem CID2743646
Molecular FormulaC27H33ClF3N3S
Molecular Weight524.10 g/mol
Exact Mass523.20
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
SMILESCCCCCCCCCCCc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C27H33ClF3N3S/c1-2-3-4-5-6-7-8-9-10-15-25-32-33-26(35-20-21-16-18-22(28)19-17-21)34(25)24-14-12-11-13-23(24)27(29,30)31/h11-14,16-19H,2-10,15,20H2,1H3
InChIKeyLEZGQSVFUMXADZ-UHFFFAOYSA-N
XLogP9.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.10
LogP ≤ 59.31
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-chlorophenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole (CID 2743646) is 3-[(4-chlorophenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole is CCCCCCCCCCCc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole?
The InChIKey is LEZGQSVFUMXADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF3N3S/c1-2-3-4-5-6-7-8-9-10-15-25-32-33-26(35-20-21-16-18-22(28)19-17-21)34(25)24-14-12-11-13-23(24)27(29,30)31/h11-14,16-19H,2-10,15,20H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole has a molecular weight of 524.10 g/mol, XLogP of 9.31, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole is sourced from PubChem (CID 2743646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).