3-[3-(2-fluoro-1-tritylimidazol-4-yl)propylsulfanyl]-5-(trifluoromethyl)-1H-1,2,4-triazole

C28H23F4N5S — CID 70527636

IUPAC3-[3-(2-fluoro-1-tritylimidazol-4-yl)propylsulfanyl]-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFc1nc(CCCSc2n[nH]c(C(F)(F)F)n2)cn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23F4N5S/c29-25-33-23(17-10-18-38-26-34-24(35-36-26)28(30,31)32)19-37(25)27(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,19H,10,17-18H2,(H,34,35,36)
InChIKeyOAOCBNUERFEHDT-UHFFFAOYSA-N
MW537.59 g/mol
LogP6.72
Rot. Bonds9

About 3-[3-(2-fluoro-1-tritylimidazol-4-yl)propylsulfanyl]-5-(trifluoromethyl)-1H-1,2,4-triazole

3-[3-(2-fluoro-1-tritylimidazol-4-yl)propylsulfanyl]-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 70527636) has the molecular formula C28H23F4N5S and a molecular weight of 537.59 g/mol. Its IUPAC name is 3-[3-(2-fluoro-1-tritylimidazol-4-yl)propylsulfanyl]-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(2-fluoro-1-tritylimidazol-4-yl)propylsulfanyl]-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID70527636
Molecular FormulaC28H23F4N5S
Molecular Weight537.59 g/mol
Exact Mass537.16
IUPAC Name3-[3-(2-fluoro-1-tritylimidazol-4-yl)propylsulfanyl]-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFc1nc(CCCSc2n[nH]c(C(F)(F)F)n2)cn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23F4N5S/c29-25-33-23(17-10-18-38-26-34-24(35-36-26)28(30,31)32)19-37(25)27(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,19H,10,17-18H2,(H,34,35,36)
InChIKeyOAOCBNUERFEHDT-UHFFFAOYSA-N
XLogP6.72
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluoro-1-tritylimidazol-4-yl)propylsulfanyl]-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[3-(2-fluoro-1-tritylimidazol-4-yl)propylsulfanyl]-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 70527636) is 3-[3-(2-fluoro-1-tritylimidazol-4-yl)propylsulfanyl]-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[3-(2-fluoro-1-tritylimidazol-4-yl)propylsulfanyl]-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[3-(2-fluoro-1-tritylimidazol-4-yl)propylsulfanyl]-5-(trifluoromethyl)-1H-1,2,4-triazole is Fc1nc(CCCSc2n[nH]c(C(F)(F)F)n2)cn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-(2-fluoro-1-tritylimidazol-4-yl)propylsulfanyl]-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is OAOCBNUERFEHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N5S/c29-25-33-23(17-10-18-38-26-34-24(35-36-26)28(30,31)32)19-37(25)27(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,19H,10,17-18H2,(H,34,35,36).
What are the key properties of 3-[3-(2-fluoro-1-tritylimidazol-4-yl)propylsulfanyl]-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-[3-(2-fluoro-1-tritylimidazol-4-yl)propylsulfanyl]-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 537.59 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluoro-1-tritylimidazol-4-yl)propylsulfanyl]-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 70527636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).