(1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol

C21H22N4O3 — CID 155502651

IUPAC(1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol
SMILESN[C@H]1C[C@H](c2nc(-c3ccccc3)nn2-c2ccc3c(c2)OCCO3)C[C@@H]1O
InChIInChI=1S/C21H22N4O3/c22-16-10-14(11-17(16)26)21-23-20(13-4-2-1-3-5-13)24-25(21)15-6-7-18-19(12-15)28-9-8-27-18/h1-7,12,14,16-17,26H,8-11,22H2/t14-,16-,17-/m0/s1
InChIKeyAYILBHCMYYVILZ-XIRDDKMYSA-N
MW378.43 g/mol
LogP2.27
Rot. Bonds3

About (1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol

(1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol (PubChem CID 155502651) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol
PubChem CID155502651
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol
SMILESN[C@H]1C[C@H](c2nc(-c3ccccc3)nn2-c2ccc3c(c2)OCCO3)C[C@@H]1O
InChIInChI=1S/C21H22N4O3/c22-16-10-14(11-17(16)26)21-23-20(13-4-2-1-3-5-13)24-25(21)15-6-7-18-19(12-15)28-9-8-27-18/h1-7,12,14,16-17,26H,8-11,22H2/t14-,16-,17-/m0/s1
InChIKeyAYILBHCMYYVILZ-XIRDDKMYSA-N
XLogP2.27
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol with MolForge

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Related Compounds

3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 72904926
2-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]pyrazolidin-3-yl]pyridine
CID 134127565
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-hydroxyethyl)-1,2,4-triazol-3-yl]benzamide
CID 72882531
2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 50980083
(1R,2R,4S)-2-amino-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159060
2,3-dihydro-1,4-benzodioxin-6-yl-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 172657012
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 18204542
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,2,4-triazol-3-yl]acetamide
CID 146039708
2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetamide
CID 166615007
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide
CID 53353124
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole
CID 50968304
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride
CID 26596110

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol?
The IUPAC name of (1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol (CID 155502651) is (1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol.
What is the SMILES notation for (1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol?
The canonical SMILES for (1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol is N[C@H]1C[C@H](c2nc(-c3ccccc3)nn2-c2ccc3c(c2)OCCO3)C[C@@H]1O.
What is the InChIKey of (1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol?
The InChIKey is AYILBHCMYYVILZ-XIRDDKMYSA-N. The full InChI is InChI=1S/C21H22N4O3/c22-16-10-14(11-17(16)26)21-23-20(13-4-2-1-3-5-13)24-25(21)15-6-7-18-19(12-15)28-9-8-27-18/h1-7,12,14,16-17,26H,8-11,22H2/t14-,16-,17-/m0/s1.
What are the key properties of (1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol?
(1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol has a molecular weight of 378.43 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol is sourced from PubChem (CID 155502651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).