3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-5-ethyl-1H-1,2,4-triazole

C14H17N3O3S — CID 167944136

IUPAC3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(S(=O)(=O)CCc2ccc3c(c2)CCO3)n[nH]1
InChIInChI=1S/C14H17N3O3S/c1-2-13-15-14(17-16-13)21(18,19)8-6-10-3-4-12-11(9-10)5-7-20-12/h3-4,9H,2,5-8H2,1H3,(H,15,16,17)
InChIKeyMKYWLGRSWRFYLL-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.32
Rot. Bonds5

About 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-5-ethyl-1H-1,2,4-triazole

3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-5-ethyl-1H-1,2,4-triazole (PubChem CID 167944136) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-5-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-5-ethyl-1H-1,2,4-triazole
PubChem CID167944136
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(S(=O)(=O)CCc2ccc3c(c2)CCO3)n[nH]1
InChIInChI=1S/C14H17N3O3S/c1-2-13-15-14(17-16-13)21(18,19)8-6-10-3-4-12-11(9-10)5-7-20-12/h3-4,9H,2,5-8H2,1H3,(H,15,16,17)
InChIKeyMKYWLGRSWRFYLL-UHFFFAOYSA-N
XLogP1.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-5-ethyl-1H-1,2,4-triazole?
The IUPAC name of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-5-ethyl-1H-1,2,4-triazole (CID 167944136) is 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-5-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-5-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-5-ethyl-1H-1,2,4-triazole is CCc1nc(S(=O)(=O)CCc2ccc3c(c2)CCO3)n[nH]1.
What is the InChIKey of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-5-ethyl-1H-1,2,4-triazole?
The InChIKey is MKYWLGRSWRFYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-2-13-15-14(17-16-13)21(18,19)8-6-10-3-4-12-11(9-10)5-7-20-12/h3-4,9H,2,5-8H2,1H3,(H,15,16,17).
What are the key properties of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-5-ethyl-1H-1,2,4-triazole?
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-5-ethyl-1H-1,2,4-triazole has a molecular weight of 307.38 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-5-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 167944136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).