3-[2-(4-fluorophenyl)ethyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1H-1,2,4-triazole-5-thione

C35H32FN5S — CID 142471861

IUPAC3-[2-(4-fluorophenyl)ethyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(CCc2n[nH]c(=S)n2CCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1
InChIInChI=1S/C35H32FN5S/c36-31-21-18-27(19-22-31)20-23-33-38-39-34(42)41(33)24-10-17-32-25-40(26-37-32)35(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-9,11-16,18-19,21-22,25-26H,10,17,20,23-24H2,(H,39,42)
InChIKeyFIRCVNGDYBCCOV-UHFFFAOYSA-N
MW573.74 g/mol
LogP7.53
Rot. Bonds11

About 3-[2-(4-fluorophenyl)ethyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1H-1,2,4-triazole-5-thione

3-[2-(4-fluorophenyl)ethyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1H-1,2,4-triazole-5-thione (PubChem CID 142471861) has the molecular formula C35H32FN5S and a molecular weight of 573.74 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1H-1,2,4-triazole-5-thione
PubChem CID142471861
Molecular FormulaC35H32FN5S
Molecular Weight573.74 g/mol
Exact Mass573.24
IUPAC Name3-[2-(4-fluorophenyl)ethyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(CCc2n[nH]c(=S)n2CCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1
InChIInChI=1S/C35H32FN5S/c36-31-21-18-27(19-22-31)20-23-33-38-39-34(42)41(33)24-10-17-32-25-40(26-37-32)35(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-9,11-16,18-19,21-22,25-26H,10,17,20,23-24H2,(H,39,42)
InChIKeyFIRCVNGDYBCCOV-UHFFFAOYSA-N
XLogP7.53
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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-[2-(4-fluorophenyl)ethyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1H-1,2,4-triazole-5-thione (CID 142471861) is 3-[2-(4-fluorophenyl)ethyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1H-1,2,4-triazole-5-thione is Fc1ccc(CCc2n[nH]c(=S)n2CCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FIRCVNGDYBCCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5S/c36-31-21-18-27(19-22-31)20-23-33-38-39-34(42)41(33)24-10-17-32-25-40(26-37-32)35(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-9,11-16,18-19,21-22,25-26H,10,17,20,23-24H2,(H,39,42).
What are the key properties of 3-[2-(4-fluorophenyl)ethyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1H-1,2,4-triazole-5-thione?
3-[2-(4-fluorophenyl)ethyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 573.74 g/mol, XLogP of 7.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 142471861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).