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

C19H18BrN3O3S — CID 30009155

IUPAC3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESBrc1cc2c(cc1CSc1nnc(C3CC3)n1Cc1ccco1)OCCO2
InChIInChI=1S/C19H18BrN3O3S/c20-15-9-17-16(25-6-7-26-17)8-13(15)11-27-19-22-21-18(12-3-4-12)23(19)10-14-2-1-5-24-14/h1-2,5,8-9,12H,3-4,6-7,10-11H2
InChIKeyRRIHVVIWVGXFGF-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.62
Rot. Bonds6

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

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole (PubChem CID 30009155) has the molecular formula C19H18BrN3O3S and a molecular weight of 448.34 g/mol. Its IUPAC name is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
PubChem CID30009155
Molecular FormulaC19H18BrN3O3S
Molecular Weight448.34 g/mol
Exact Mass447.03
IUPAC Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESBrc1cc2c(cc1CSc1nnc(C3CC3)n1Cc1ccco1)OCCO2
InChIInChI=1S/C19H18BrN3O3S/c20-15-9-17-16(25-6-7-26-17)8-13(15)11-27-19-22-21-18(12-3-4-12)23(19)10-14-2-1-5-24-14/h1-2,5,8-9,12H,3-4,6-7,10-11H2
InChIKeyRRIHVVIWVGXFGF-UHFFFAOYSA-N
XLogP4.62
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole with MolForge

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Launch Full Analysis

Related Compounds

3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 17491836
3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 112785869
3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 78764395
3-cyclopropyl-4-(furan-2-ylmethyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazole
CID 75413388
3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 86932300
4-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 78764169
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 78764172
5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 18130068
1-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78764705
3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 55570595
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216832
4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31840468

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole (CID 30009155) is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole is Brc1cc2c(cc1CSc1nnc(C3CC3)n1Cc1ccco1)OCCO2.
What is the InChIKey of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is RRIHVVIWVGXFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3S/c20-15-9-17-16(25-6-7-26-17)8-13(15)11-27-19-22-21-18(12-3-4-12)23(19)10-14-2-1-5-24-14/h1-2,5,8-9,12H,3-4,6-7,10-11H2.
What are the key properties of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole?
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 448.34 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-4-(furan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 30009155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).