(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol

C17H22N4O3 — CID 129426249

IUPAC(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
SMILESO[C@H](CN1CCC[C@H]1Cn1cncn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H22N4O3/c22-15(13-3-4-16-17(8-13)24-7-6-23-16)10-20-5-1-2-14(20)9-21-12-18-11-19-21/h3-4,8,11-12,14-15,22H,1-2,5-7,9-10H2/t14-,15+/m0/s1
InChIKeyYONMCNARSLJHSL-LSDHHAIUSA-N
MW330.39 g/mol
LogP1.25
Rot. Bonds5

About (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol (PubChem CID 129426249) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
PubChem CID129426249
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
SMILESO[C@H](CN1CCC[C@H]1Cn1cncn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H22N4O3/c22-15(13-3-4-16-17(8-13)24-7-6-23-16)10-20-5-1-2-14(20)9-21-12-18-11-19-21/h3-4,8,11-12,14-15,22H,1-2,5-7,9-10H2/t14-,15+/m0/s1
InChIKeyYONMCNARSLJHSL-LSDHHAIUSA-N
XLogP1.25
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol with MolForge

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Related Compounds

(1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
CID 129426169
1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95308395
(2S)-1-morpholin-4-yl-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129461226
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
CID 95054921
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129461241
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine
CID 56781108
(2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129426024
(2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129426047
(1R)-1-(3-fluorophenyl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
CID 129426151
1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95305742
(2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95307671
1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]methyl]pyrazole
CID 95308122

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol?
The IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol (CID 129426249) is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol?
The canonical SMILES for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol is O[C@H](CN1CCC[C@H]1Cn1cncn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol?
The InChIKey is YONMCNARSLJHSL-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H22N4O3/c22-15(13-3-4-16-17(8-13)24-7-6-23-16)10-20-5-1-2-14(20)9-21-12-18-11-19-21/h3-4,8,11-12,14-15,22H,1-2,5-7,9-10H2/t14-,15+/m0/s1.
What are the key properties of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol?
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol has a molecular weight of 330.39 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 129426249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).