4-(4-fluorophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione

C21H24FN3S2 — CID 2807257

IUPAC4-(4-fluorophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1c(C)c(C)c(CSCc2n[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1C
InChIInChI=1S/C21H24FN3S2/c1-12-13(2)15(4)19(16(5)14(12)3)10-27-11-20-23-24-21(26)25(20)18-8-6-17(22)7-9-18/h6-9H,10-11H2,1-5H3,(H,24,26)
InChIKeyODINNDWYBVFHHF-UHFFFAOYSA-N
MW401.58 g/mol
LogP6.04
Rot. Bonds5

About 4-(4-fluorophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione

4-(4-fluorophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2807257) has the molecular formula C21H24FN3S2 and a molecular weight of 401.58 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
PubChem CID2807257
Molecular FormulaC21H24FN3S2
Molecular Weight401.58 g/mol
Exact Mass401.14
IUPAC Name4-(4-fluorophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1c(C)c(C)c(CSCc2n[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1C
InChIInChI=1S/C21H24FN3S2/c1-12-13(2)15(4)19(16(5)14(12)3)10-27-11-20-23-24-21(26)25(20)18-8-6-17(22)7-9-18/h6-9H,10-11H2,1-5H3,(H,24,26)
InChIKeyODINNDWYBVFHHF-UHFFFAOYSA-N
XLogP6.04
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.58
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-fluorophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (CID 2807257) is 4-(4-fluorophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-fluorophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is Cc1c(C)c(C)c(CSCc2n[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1C.
What is the InChIKey of 4-(4-fluorophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ODINNDWYBVFHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3S2/c1-12-13(2)15(4)19(16(5)14(12)3)10-27-11-20-23-24-21(26)25(20)18-8-6-17(22)7-9-18/h6-9H,10-11H2,1-5H3,(H,24,26).
What are the key properties of 4-(4-fluorophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
4-(4-fluorophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 401.58 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2807257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).