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

C18H16FN3O2S2 — CID 17375652

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(CSCc2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H16FN3O2S2/c19-13-3-1-12(2-4-13)10-26-11-17-20-21-18(25)22(17)14-5-6-15-16(9-14)24-8-7-23-15/h1-6,9H,7-8,10-11H2,(H,21,25)
InChIKeyCWMVPJWZXIETOY-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.27
Rot. Bonds5

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

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 17375652) has the molecular formula C18H16FN3O2S2 and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
PubChem CID17375652
Molecular FormulaC18H16FN3O2S2
Molecular Weight389.48 g/mol
Exact Mass389.07
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(CSCc2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H16FN3O2S2/c19-13-3-1-12(2-4-13)10-26-11-17-20-21-18(25)22(17)14-5-6-15-16(9-14)24-8-7-23-15/h1-6,9H,7-8,10-11H2,(H,21,25)
InChIKeyCWMVPJWZXIETOY-UHFFFAOYSA-N
XLogP4.27
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.27
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (CID 17375652) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is Fc1ccc(CSCc2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is CWMVPJWZXIETOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S2/c19-13-3-1-12(2-4-13)10-26-11-17-20-21-18(25)22(17)14-5-6-15-16(9-14)24-8-7-23-15/h1-6,9H,7-8,10-11H2,(H,21,25).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 389.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17375652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).