3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole

C12H15N3O3S — CID 154760904

IUPAC3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
SMILESCCn1c(SCC2COCO2)nnc1-c1ccco1
InChIInChI=1S/C12H15N3O3S/c1-2-15-11(10-4-3-5-17-10)13-14-12(15)19-7-9-6-16-8-18-9/h3-5,9H,2,6-8H2,1H3
InChIKeyATZAZFCLQJOLSG-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.02
Rot. Bonds5

About 3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole

3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole (PubChem CID 154760904) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
PubChem CID154760904
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
SMILESCCn1c(SCC2COCO2)nnc1-c1ccco1
InChIInChI=1S/C12H15N3O3S/c1-2-15-11(10-4-3-5-17-10)13-14-12(15)19-7-9-6-16-8-18-9/h3-5,9H,2,6-8H2,1H3
InChIKeyATZAZFCLQJOLSG-UHFFFAOYSA-N
XLogP2.02
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethylazanium
CID 2428335
3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 78812877
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 937641
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 955186
(3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one
CID 125420911
3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one
CID 126796455
4-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931317
(2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9466805
(2R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9466806
1-(1-adamantyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4794744
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21373696
N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 18159501

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole (CID 154760904) is 3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole is CCn1c(SCC2COCO2)nnc1-c1ccco1.
What is the InChIKey of 3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
The InChIKey is ATZAZFCLQJOLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-2-15-11(10-4-3-5-17-10)13-14-12(15)19-7-9-6-16-8-18-9/h3-5,9H,2,6-8H2,1H3.
What are the key properties of 3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole has a molecular weight of 281.34 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 154760904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).