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

C18H18FN3O2S2 — CID 17374127

IUPAC4-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(CSCc3ccc(F)cc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C18H18FN3O2S2/c1-23-15-8-7-14(9-16(15)24-2)22-17(20-21-18(22)25)11-26-10-12-3-5-13(19)6-4-12/h3-9H,10-11H2,1-2H3,(H,21,25)
InChIKeyZHKCBEZORVORNG-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.52
Rot. Bonds7

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

4-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 17374127) has the molecular formula C18H18FN3O2S2 and a molecular weight of 391.49 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
PubChem CID17374127
Molecular FormulaC18H18FN3O2S2
Molecular Weight391.49 g/mol
Exact Mass391.08
IUPAC Name4-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(CSCc3ccc(F)cc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C18H18FN3O2S2/c1-23-15-8-7-14(9-16(15)24-2)22-17(20-21-18(22)25)11-26-10-12-3-5-13(19)6-4-12/h3-9H,10-11H2,1-2H3,(H,21,25)
InChIKeyZHKCBEZORVORNG-UHFFFAOYSA-N
XLogP4.52
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (CID 17374127) is 4-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(CSCc3ccc(F)cc3)n[nH]c2=S)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZHKCBEZORVORNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S2/c1-23-15-8-7-14(9-16(15)24-2)22-17(20-21-18(22)25)11-26-10-12-3-5-13(19)6-4-12/h3-9H,10-11H2,1-2H3,(H,21,25).
What are the key properties of 4-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
4-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 391.49 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17374127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).