3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C19H24N4O — CID 26321948

IUPAC3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESC(=C/c1ccccc1)\CN1CCc2nnc([C@@H]3CCCO3)n2CC1
InChIInChI=1S/C19H24N4O/c1-2-6-16(7-3-1)8-4-11-22-12-10-18-20-21-19(23(18)14-13-22)17-9-5-15-24-17/h1-4,6-8,17H,5,9-15H2/b8-4+/t17-/m0/s1
InChIKeyKFSZXUIJSZKUAW-AUNFYEFLSA-N
MW324.43 g/mol
LogP2.70
Rot. Bonds4

About 3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 26321948) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is 3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID26321948
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESC(=C/c1ccccc1)\CN1CCc2nnc([C@@H]3CCCO3)n2CC1
InChIInChI=1S/C19H24N4O/c1-2-6-16(7-3-1)8-4-11-22-12-10-18-20-21-19(23(18)14-13-22)17-9-5-15-24-17/h1-4,6-8,17H,5,9-15H2/b8-4+/t17-/m0/s1
InChIKeyKFSZXUIJSZKUAW-AUNFYEFLSA-N
XLogP2.70
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine with MolForge

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Related Compounds

7-[(2-chlorophenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 56855517
7-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 26279520
7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45226023
7-[(3,4-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45205383
7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42274845
7-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45193916
3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 56718427
3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 108943657
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670
3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 45211332
oxolan-2-yl-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone
CID 45212096
1-[[4-(oxolan-2-ylmethyl)-3-phenyl-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 69266940

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 26321948) is 3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is C(=C/c1ccccc1)\CN1CCc2nnc([C@@H]3CCCO3)n2CC1.
What is the InChIKey of 3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is KFSZXUIJSZKUAW-AUNFYEFLSA-N. The full InChI is InChI=1S/C19H24N4O/c1-2-6-16(7-3-1)8-4-11-22-12-10-18-20-21-19(23(18)14-13-22)17-9-5-15-24-17/h1-4,6-8,17H,5,9-15H2/b8-4+/t17-/m0/s1.
What are the key properties of 3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 324.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 26321948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).