1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol

C17H23N5O3 — CID 71991584

IUPAC1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
SMILESCC1CCN(CC(O)Cn2cnc(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C17H23N5O3/c1-13-5-7-20(8-6-13)10-16(23)11-21-12-18-17(19-21)14-3-2-4-15(9-14)22(24)25/h2-4,9,12-13,16,23H,5-8,10-11H2,1H3
InChIKeyGNGZVQNTIFXLDO-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.95
Rot. Bonds6

About 1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol

1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol (PubChem CID 71991584) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
PubChem CID71991584
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
SMILESCC1CCN(CC(O)Cn2cnc(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C17H23N5O3/c1-13-5-7-20(8-6-13)10-16(23)11-21-12-18-17(19-21)14-3-2-4-15(9-14)22(24)25/h2-4,9,12-13,16,23H,5-8,10-11H2,1H3
InChIKeyGNGZVQNTIFXLDO-UHFFFAOYSA-N
XLogP1.95
TPSA97.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 109412263
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
CID 111112812
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123
1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 111476946
2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 115622124
1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 71991583
1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 124729801
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 47073574
1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 109415985
1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 95284329
tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 55859902
1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 99788506

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol (CID 71991584) is 1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol is CC1CCN(CC(O)Cn2cnc(-c3cccc([N+](=O)[O-])c3)n2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol?
The InChIKey is GNGZVQNTIFXLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-13-5-7-20(8-6-13)10-16(23)11-21-12-18-17(19-21)14-3-2-4-15(9-14)22(24)25/h2-4,9,12-13,16,23H,5-8,10-11H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol?
1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol has a molecular weight of 345.40 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol is sourced from PubChem (CID 71991584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).