2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

C23H30N6O3S — CID 15498847

IUPAC2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1/C=C/CN1CCCCC1)N1CCCCC1
InChIInChI=1S/C23H30N6O3S/c30-21(27-15-5-2-6-16-27)18-33-23-25-24-22(19-8-10-20(11-9-19)29(31)32)28(23)17-7-14-26-12-3-1-4-13-26/h7-11,17H,1-6,12-16,18H2/b17-7+
InChIKeyUGADXRBZXCZSEG-REZTVBANSA-N
MW470.60 g/mol
LogP3.91
Rot. Bonds8

About 2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 15498847) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID15498847
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC Name2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1/C=C/CN1CCCCC1)N1CCCCC1
InChIInChI=1S/C23H30N6O3S/c30-21(27-15-5-2-6-16-27)18-33-23-25-24-22(19-8-10-20(11-9-19)29(31)32)28(23)17-7-14-26-12-3-1-4-13-26/h7-11,17H,1-6,12-16,18H2/b17-7+
InChIKeyUGADXRBZXCZSEG-REZTVBANSA-N
XLogP3.91
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.91
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

2-[[4-(3-morpholin-4-ium-4-ylprop-1-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 5049528
2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 134066157
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2940953
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7342218
1-(azepan-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9262099
1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3167963
2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46817248
1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine
CID 101109083
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1147148
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2995154

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 15498847) is 2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1/C=C/CN1CCCCC1)N1CCCCC1.
What is the InChIKey of 2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is UGADXRBZXCZSEG-REZTVBANSA-N. The full InChI is InChI=1S/C23H30N6O3S/c30-21(27-15-5-2-6-16-27)18-33-23-25-24-22(19-8-10-20(11-9-19)29(31)32)28(23)17-7-14-26-12-3-1-4-13-26/h7-11,17H,1-6,12-16,18H2/b17-7+.
What are the key properties of 2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 470.60 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 15498847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).