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

C27H34F3N3S — CID 2743644

IUPAC3-benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
SMILESCCCCCCCCCCCc1nnc(SCc2ccccc2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C27H34F3N3S/c1-2-3-4-5-6-7-8-9-13-20-25-31-32-26(34-21-22-16-11-10-12-17-22)33(25)24-19-15-14-18-23(24)27(28,29)30/h10-12,14-19H,2-9,13,20-21H2,1H3
InChIKeyDJRFNFWLXLVXGS-UHFFFAOYSA-N
MW489.65 g/mol
LogP8.65
Rot. Bonds14

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

3-benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole (PubChem CID 2743644) has the molecular formula C27H34F3N3S and a molecular weight of 489.65 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
PubChem CID2743644
Molecular FormulaC27H34F3N3S
Molecular Weight489.65 g/mol
Exact Mass489.24
IUPAC Name3-benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
SMILESCCCCCCCCCCCc1nnc(SCc2ccccc2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C27H34F3N3S/c1-2-3-4-5-6-7-8-9-13-20-25-31-32-26(34-21-22-16-11-10-12-17-22)33(25)24-19-15-14-18-23(24)27(28,29)30/h10-12,14-19H,2-9,13,20-21H2,1H3
InChIKeyDJRFNFWLXLVXGS-UHFFFAOYSA-N
XLogP8.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 58.65
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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Related Compounds

N-(2-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1319383
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(o-tolyl)acetamide
CID 7862523
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16073045
3-biphenyl-4-yl-4-(2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazole
CID 22019235
(5-Benzyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 764336
2-[[(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)thio]methyl]benzonitrile
CID 977415
(5-Benzyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid ethyl ester
CID 1144351
(5-Benzyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid methyl ester
CID 1144352
3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 2194086
3-[[4-(2,4-Dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2481226
3-Biphenyl-4-yl-5-methyl-4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
CID 50994828
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1315865

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole (CID 2743644) is 3-benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole is CCCCCCCCCCCc1nnc(SCc2ccccc2)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole?
The InChIKey is DJRFNFWLXLVXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3S/c1-2-3-4-5-6-7-8-9-13-20-25-31-32-26(34-21-22-16-11-10-12-17-22)33(25)24-19-15-14-18-23(24)27(28,29)30/h10-12,14-19H,2-9,13,20-21H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole?
3-benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole has a molecular weight of 489.65 g/mol, XLogP of 8.65, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole is sourced from PubChem (CID 2743644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).