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

C18H15ClFN3O2S2 — CID 17375228

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(CSCc2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)c(Cl)c1
InChIInChI=1S/C18H15ClFN3O2S2/c19-14-7-12(20)2-1-11(14)9-27-10-17-21-22-18(26)23(17)13-3-4-15-16(8-13)25-6-5-24-15/h1-4,7-8H,5-6,9-10H2,(H,22,26)
InChIKeyDHGKEPBYPZTCGM-UHFFFAOYSA-N
MW423.92 g/mol
LogP4.93
Rot. Bonds5

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

3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 17375228) has the molecular formula C18H15ClFN3O2S2 and a molecular weight of 423.92 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
PubChem CID17375228
Molecular FormulaC18H15ClFN3O2S2
Molecular Weight423.92 g/mol
Exact Mass423.03
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(CSCc2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)c(Cl)c1
InChIInChI=1S/C18H15ClFN3O2S2/c19-14-7-12(20)2-1-11(14)9-27-10-17-21-22-18(26)23(17)13-3-4-15-16(8-13)25-6-5-24-15/h1-4,7-8H,5-6,9-10H2,(H,22,26)
InChIKeyDHGKEPBYPZTCGM-UHFFFAOYSA-N
XLogP4.93
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 54.93
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 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione (CID 17375228) is 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione is Fc1ccc(CSCc2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DHGKEPBYPZTCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O2S2/c19-14-7-12(20)2-1-11(14)9-27-10-17-21-22-18(26)23(17)13-3-4-15-16(8-13)25-6-5-24-15/h1-4,7-8H,5-6,9-10H2,(H,22,26).
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 423.92 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17375228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).