methyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

C19H19N3O5S — CID 22587207

IUPACmethyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C)o1
InChIInChI=1S/C19H19N3O5S/c1-22-17(12-4-6-14-16(10-12)26-9-3-8-25-14)20-21-19(22)28-11-13-5-7-15(27-13)18(23)24-2/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyMHOKIQVOSGBCOA-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.32
Rot. Bonds5

About methyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 22587207) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID22587207
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Namemethyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C)o1
InChIInChI=1S/C19H19N3O5S/c1-22-17(12-4-6-14-16(10-12)26-9-3-8-25-14)20-21-19(22)28-11-13-5-7-15(27-13)18(23)24-2/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyMHOKIQVOSGBCOA-UHFFFAOYSA-N
XLogP3.32
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate
CID 7457846
methyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 2413034
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2811833
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53097410
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 690674
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17454648
methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 38668655
4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17060421
methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7207283
methyl 5-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 8018645
methyl 5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
CID 7660937
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1428983

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 22587207) is methyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C)o1.
What is the InChIKey of methyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is MHOKIQVOSGBCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-22-17(12-4-6-14-16(10-12)26-9-3-8-25-14)20-21-19(22)28-11-13-5-7-15(27-13)18(23)24-2/h4-7,10H,3,8-9,11H2,1-2H3.
What are the key properties of methyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 22587207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).