4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine

C20H21N5O3S — CID 126223801

IUPAC4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESO=[N+]([O-])c1cccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c1
InChIInChI=1S/C20H21N5O3S/c26-25(27)18-8-4-5-16(13-18)15-29-20-22-21-19(14-23-9-11-28-12-10-23)24(20)17-6-2-1-3-7-17/h1-8,13H,9-12,14-15H2
InChIKeyDQBIPVPVJYMFJK-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.30
Rot. Bonds7

About 4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine

4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine (PubChem CID 126223801) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
PubChem CID126223801
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESO=[N+]([O-])c1cccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c1
InChIInChI=1S/C20H21N5O3S/c26-25(27)18-8-4-5-16(13-18)15-29-20-22-21-19(14-23-9-11-28-12-10-23)24(20)17-6-2-1-3-7-17/h1-8,13H,9-12,14-15H2
InChIKeyDQBIPVPVJYMFJK-UHFFFAOYSA-N
XLogP3.30
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 84603086
4-[[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 126216278
4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 1281995
3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 60524448
3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 51139565
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 2995616
4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine
CID 67262100
3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole
CID 14661721
N-(4-ethylphenyl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1211198
4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4788379
3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 42411553

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
The IUPAC name of 4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine (CID 126223801) is 4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine is O=[N+]([O-])c1cccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c1.
What is the InChIKey of 4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
The InChIKey is DQBIPVPVJYMFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c26-25(27)18-8-4-5-16(13-18)15-29-20-22-21-19(14-23-9-11-28-12-10-23)24(20)17-6-2-1-3-7-17/h1-8,13H,9-12,14-15H2.
What are the key properties of 4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine has a molecular weight of 411.49 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine is sourced from PubChem (CID 126223801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).