3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-1H-1,2,4-triazole

C14H14BrN3O2S — CID 24613905

IUPAC3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-1H-1,2,4-triazole
SMILESBrc1cc2c(cc1CSc1n[nH]c(C3CC3)n1)OCCO2
InChIInChI=1S/C14H14BrN3O2S/c15-10-6-12-11(19-3-4-20-12)5-9(10)7-21-14-16-13(17-18-14)8-1-2-8/h5-6,8H,1-4,7H2,(H,16,17,18)
InChIKeyOEFXUJNZRDLCFE-UHFFFAOYSA-N
MW368.26 g/mol
LogP3.51
Rot. Bonds4

About 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-1H-1,2,4-triazole

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-1H-1,2,4-triazole (PubChem CID 24613905) has the molecular formula C14H14BrN3O2S and a molecular weight of 368.26 g/mol. Its IUPAC name is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-1H-1,2,4-triazole
PubChem CID24613905
Molecular FormulaC14H14BrN3O2S
Molecular Weight368.26 g/mol
Exact Mass367.00
IUPAC Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-1H-1,2,4-triazole
SMILESBrc1cc2c(cc1CSc1n[nH]c(C3CC3)n1)OCCO2
InChIInChI=1S/C14H14BrN3O2S/c15-10-6-12-11(19-3-4-20-12)5-9(10)7-21-14-16-13(17-18-14)8-1-2-8/h5-6,8H,1-4,7H2,(H,16,17,18)
InChIKeyOEFXUJNZRDLCFE-UHFFFAOYSA-N
XLogP3.51
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-1H-1,2,4-triazole (CID 24613905) is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-1H-1,2,4-triazole is Brc1cc2c(cc1CSc1n[nH]c(C3CC3)n1)OCCO2.
What is the InChIKey of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-1H-1,2,4-triazole?
The InChIKey is OEFXUJNZRDLCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2S/c15-10-6-12-11(19-3-4-20-12)5-9(10)7-21-14-16-13(17-18-14)8-1-2-8/h5-6,8H,1-4,7H2,(H,16,17,18).
What are the key properties of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-1H-1,2,4-triazole?
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-1H-1,2,4-triazole has a molecular weight of 368.26 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-1H-1,2,4-triazole is sourced from PubChem (CID 24613905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).