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

C18H16BrN3O2S2 — CID 17375592

IUPAC3-[(2-bromophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSCc2ccccc2Br)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16BrN3O2S2/c19-14-4-2-1-3-12(14)10-26-11-17-20-21-18(25)22(17)13-5-6-15-16(9-13)24-8-7-23-15/h1-6,9H,7-8,10-11H2,(H,21,25)
InChIKeyNNXHVLIPBVLARE-UHFFFAOYSA-N
MW450.38 g/mol
LogP4.90
Rot. Bonds5

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

3-[(2-bromophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 17375592) has the molecular formula C18H16BrN3O2S2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-bromophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
PubChem CID17375592
Molecular FormulaC18H16BrN3O2S2
Molecular Weight450.38 g/mol
Exact Mass448.99
IUPAC Name3-[(2-bromophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSCc2ccccc2Br)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16BrN3O2S2/c19-14-4-2-1-3-12(14)10-26-11-17-20-21-18(25)22(17)13-5-6-15-16(9-13)24-8-7-23-15/h1-6,9H,7-8,10-11H2,(H,21,25)
InChIKeyNNXHVLIPBVLARE-UHFFFAOYSA-N
XLogP4.90
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 54.90
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-bromophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-bromophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione (CID 17375592) is 3-[(2-bromophenyl)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-bromophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-bromophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CSCc2ccccc2Br)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[(2-bromophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NNXHVLIPBVLARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S2/c19-14-4-2-1-3-12(14)10-26-11-17-20-21-18(25)22(17)13-5-6-15-16(9-13)24-8-7-23-15/h1-6,9H,7-8,10-11H2,(H,21,25).
What are the key properties of 3-[(2-bromophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
3-[(2-bromophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 450.38 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17375592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).