4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine

C16H21N5O3 — CID 7859789

IUPAC4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine
SMILESO=[N+]([O-])c1ccc(N2N=N[C@H]3CCCC[C@]32N2CCOCC2)cc1
InChIInChI=1S/C16H21N5O3/c22-21(23)14-6-4-13(5-7-14)20-16(19-9-11-24-12-10-19)8-2-1-3-15(16)17-18-20/h4-7,15H,1-3,8-12H2/t15-,16+/m0/s1
InChIKeyZKFWMZHPCNPJRF-JKSUJKDBSA-N
MW331.38 g/mol
LogP2.75
Rot. Bonds3

About 4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine

4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine (PubChem CID 7859789) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine.

Molecular Properties

Compound Name4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine
PubChem CID7859789
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine
SMILESO=[N+]([O-])c1ccc(N2N=N[C@H]3CCCC[C@]32N2CCOCC2)cc1
InChIInChI=1S/C16H21N5O3/c22-21(23)14-6-4-13(5-7-14)20-16(19-9-11-24-12-10-19)8-2-1-3-15(16)17-18-20/h4-7,15H,1-3,8-12H2/t15-,16+/m0/s1
InChIKeyZKFWMZHPCNPJRF-JKSUJKDBSA-N
XLogP2.75
TPSA83.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine
CID 7858728
4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine
CID 28559507
4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine
CID 98082858
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane
CID 118979580
7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
CID 15469334
4-[[6-dimorpholin-4-ylphosphoryl-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-morpholin-4-ylphosphoryl]morpholine
CID 5064491
4-[1-(4-nitrophenyl)-2,5-diphenyl-4,5-dihydroimidazol-4-yl]morpholine
CID 13117641
4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine
CID 698863
[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2861887
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
4-(4-nitrophenyl)selanylmorpholine
CID 23279168

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine?
The IUPAC name of 4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine (CID 7859789) is 4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine.
What is the SMILES notation for 4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine?
The canonical SMILES for 4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine is O=[N+]([O-])c1ccc(N2N=N[C@H]3CCCC[C@]32N2CCOCC2)cc1.
What is the InChIKey of 4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine?
The InChIKey is ZKFWMZHPCNPJRF-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H21N5O3/c22-21(23)14-6-4-13(5-7-14)20-16(19-9-11-24-12-10-19)8-2-1-3-15(16)17-18-20/h4-7,15H,1-3,8-12H2/t15-,16+/m0/s1.
What are the key properties of 4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine?
4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine has a molecular weight of 331.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine is sourced from PubChem (CID 7859789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).