1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C17H22N4O3S — CID 146046139

IUPAC1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)CSc1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C17H22N4O3S/c1-2-17(10-22)8-11-5-6-13(17)21(11)14(23)9-25-16-18-15(19-20-16)12-4-3-7-24-12/h3-4,7,11,13,22H,2,5-6,8-10H2,1H3,(H,18,19,20)/t11-,13+,17-/m0/s1
InChIKeyDNXQEWBIZBEUBD-PPHDSNJXSA-N
MW362.46 g/mol
LogP2.31
Rot. Bonds6

About 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 146046139) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID146046139
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)CSc1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C17H22N4O3S/c1-2-17(10-22)8-11-5-6-13(17)21(11)14(23)9-25-16-18-15(19-20-16)12-4-3-7-24-12/h3-4,7,11,13,22H,2,5-6,8-10H2,1H3,(H,18,19,20)/t11-,13+,17-/m0/s1
InChIKeyDNXQEWBIZBEUBD-PPHDSNJXSA-N
XLogP2.31
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

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3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole
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(1,3-diphenylpyrazol-5-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 146046131
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 131948393
4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 6957718
(2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 154569329
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 51318121
2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 154796953
2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 131917370
1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 165421782
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole
CID 166205590
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 146046139) is 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)CSc1n[nH]c(-c2ccco2)n1.
What is the InChIKey of 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is DNXQEWBIZBEUBD-PPHDSNJXSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-2-17(10-22)8-11-5-6-13(17)21(11)14(23)9-25-16-18-15(19-20-16)12-4-3-7-24-12/h3-4,7,11,13,22H,2,5-6,8-10H2,1H3,(H,18,19,20)/t11-,13+,17-/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 362.46 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 146046139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).