1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C17H15N3O4S — CID 18132822

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nncn1Cc1ccco1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15N3O4S/c21-14(12-3-4-15-16(8-12)24-7-6-23-15)10-25-17-19-18-11-20(17)9-13-2-1-5-22-13/h1-5,8,11H,6-7,9-10H2
InChIKeyZJFPTHQTCJXHOU-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.67
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 18132822) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID18132822
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nncn1Cc1ccco1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15N3O4S/c21-14(12-3-4-15-16(8-12)24-7-6-23-15)10-25-17-19-18-11-20(17)9-13-2-1-5-22-13/h1-5,8,11H,6-7,9-10H2
InChIKeyZJFPTHQTCJXHOU-UHFFFAOYSA-N
XLogP2.67
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18132820
N-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
CID 17472920
1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18132789
1-(2,5-difluorophenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 47016643
1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2549917
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 18132828
1-(1,3-benzodioxol-5-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17437887
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 17435078
N-[4-(dimethylamino)phenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18132764
N-(2,6-diethylphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46407045
N-(2,4-difluorophenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17435197
1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18132889

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 18132822) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nncn1Cc1ccco1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ZJFPTHQTCJXHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c21-14(12-3-4-15-16(8-12)24-7-6-23-15)10-25-17-19-18-11-20(17)9-13-2-1-5-22-13/h1-5,8,11H,6-7,9-10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 357.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 18132822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).