3-(4-butoxyphenyl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

C22H24F3N3OS — CID 19732592

IUPAC3-(4-butoxyphenyl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCCCOc1ccc(-c2nnc(SCc3cccc(C(F)(F)F)c3)n2CC)cc1
InChIInChI=1S/C22H24F3N3OS/c1-3-5-13-29-19-11-9-17(10-12-19)20-26-27-21(28(20)4-2)30-15-16-7-6-8-18(14-16)22(23,24)25/h6-12,14H,3-5,13,15H2,1-2H3
InChIKeyLEBWLNVEUMUDJH-UHFFFAOYSA-N
MW435.52 g/mol
LogP6.45
Rot. Bonds9

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

3-(4-butoxyphenyl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 19732592) has the molecular formula C22H24F3N3OS and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID19732592
Molecular FormulaC22H24F3N3OS
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name3-(4-butoxyphenyl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCCCOc1ccc(-c2nnc(SCc3cccc(C(F)(F)F)c3)n2CC)cc1
InChIInChI=1S/C22H24F3N3OS/c1-3-5-13-29-19-11-9-17(10-12-19)20-26-27-21(28(20)4-2)30-15-16-7-6-8-18(14-16)22(23,24)25/h6-12,14H,3-5,13,15H2,1-2H3
InChIKeyLEBWLNVEUMUDJH-UHFFFAOYSA-N
XLogP6.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17383049
3-(4-methoxyphenyl)-4-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2436128
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57475272
3-(4-methylphenyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19730256
3-(5-bromofuran-2-yl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19724684
2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19732308
4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1264909
4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42669655
4-butoxy-N-[[4-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3640271
2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 19732600
3-(3,4-dimethoxyphenyl)-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19730880
4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913990

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(4-butoxyphenyl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 19732592) is 3-(4-butoxyphenyl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-butoxyphenyl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-butoxyphenyl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is CCCCOc1ccc(-c2nnc(SCc3cccc(C(F)(F)F)c3)n2CC)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is LEBWLNVEUMUDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3OS/c1-3-5-13-29-19-11-9-17(10-12-19)20-26-27-21(28(20)4-2)30-15-16-7-6-8-18(14-16)22(23,24)25/h6-12,14H,3-5,13,15H2,1-2H3.
What are the key properties of 3-(4-butoxyphenyl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
3-(4-butoxyphenyl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 435.52 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19732592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).