1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol

C11H19N5O3 — CID 109412263

IUPAC1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
SMILESCC1CCN(CC(O)Cn2cnc([N+](=O)[O-])n2)CC1
InChIInChI=1S/C11H19N5O3/c1-9-2-4-14(5-3-9)6-10(17)7-15-8-12-11(13-15)16(18)19/h8-10,17H,2-7H2,1H3
InChIKeyYIQAGKOZPRBUFF-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.28
Rot. Bonds5

About 1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol

1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 109412263) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
PubChem CID109412263
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
SMILESCC1CCN(CC(O)Cn2cnc([N+](=O)[O-])n2)CC1
InChIInChI=1S/C11H19N5O3/c1-9-2-4-14(5-3-9)6-10(17)7-15-8-12-11(13-15)16(18)19/h8-10,17H,2-7H2,1H3
InChIKeyYIQAGKOZPRBUFF-UHFFFAOYSA-N
XLogP0.28
TPSA97.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.28
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-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 71991584
1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol
CID 60912463
1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 134130579
1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 3332959
(2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 7335543
1-(ethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 60911838
1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 14621564
1-(3-nitro-1,2,4-triazol-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 109412235
1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 109415985
1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110905261
1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 109412266
N-[1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]piperidin-4-yl]-N-methylacetamide
CID 111106124

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol (CID 109412263) is 1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol is CC1CCN(CC(O)Cn2cnc([N+](=O)[O-])n2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is YIQAGKOZPRBUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-9-2-4-14(5-3-9)6-10(17)7-15-8-12-11(13-15)16(18)19/h8-10,17H,2-7H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 269.30 g/mol, XLogP of 0.28, 5 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-nitro-1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 109412263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).