3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one

C14H20N4O3 — CID 157015779

IUPAC3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(CCc1n[nH]c(=O)[nH]1)N1C[C@@H]2C[C@@H]3COC[C@@H]3[C@@H]2C1
InChIInChI=1S/C14H20N4O3/c19-13(2-1-12-15-14(20)17-16-12)18-4-8-3-9-6-21-7-11(9)10(8)5-18/h8-11H,1-7H2,(H2,15,16,17,20)/t8-,9+,10+,11-/m0/s1
InChIKeyHNSXOCUFEURGEQ-ZDCRXTMVSA-N
MW292.34 g/mol
LogP-0.23
Rot. Bonds3

About 3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 157015779) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID157015779
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(CCc1n[nH]c(=O)[nH]1)N1C[C@@H]2C[C@@H]3COC[C@@H]3[C@@H]2C1
InChIInChI=1S/C14H20N4O3/c19-13(2-1-12-15-14(20)17-16-12)18-4-8-3-9-6-21-7-11(9)10(8)5-18/h8-11H,1-7H2,(H2,15,16,17,20)/t8-,9+,10+,11-/m0/s1
InChIKeyHNSXOCUFEURGEQ-ZDCRXTMVSA-N
XLogP-0.23
TPSA91.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 165424295
dimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate
CID 163309655
3-[3-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 157012051
3,4,7-trimethyl-5-[2-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-2-oxoethoxy]chromen-2-one
CID 171911624
3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 156584056
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one
CID 129499985
1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131683667
3-[3-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 157017436
3-[3-[(8R)-2-cyclopropyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 165422773
formic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 163341139
formic acid;3-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 163340474
formic acid;(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 171322196

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 157015779) is 3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one is O=C(CCc1n[nH]c(=O)[nH]1)N1C[C@@H]2C[C@@H]3COC[C@@H]3[C@@H]2C1.
What is the InChIKey of 3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is HNSXOCUFEURGEQ-ZDCRXTMVSA-N. The full InChI is InChI=1S/C14H20N4O3/c19-13(2-1-12-15-14(20)17-16-12)18-4-8-3-9-6-21-7-11(9)10(8)5-18/h8-11H,1-7H2,(H2,15,16,17,20)/t8-,9+,10+,11-/m0/s1.
What are the key properties of 3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 292.34 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 157015779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).