[5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol

C15H18FN5O3 — CID 138009062

IUPAC[5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCn1c(CO)nnc1C1CCCN(c2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C15H18FN5O3/c1-19-14(9-22)17-18-15(19)10-3-2-6-20(8-10)13-5-4-11(21(23)24)7-12(13)16/h4-5,7,10,22H,2-3,6,8-9H2,1H3
InChIKeyLYWAVLPJHKLCFV-UHFFFAOYSA-N
MW335.34 g/mol
LogP1.74
Rot. Bonds4

About [5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol

[5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol (PubChem CID 138009062) has the molecular formula C15H18FN5O3 and a molecular weight of 335.34 g/mol. Its IUPAC name is [5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
PubChem CID138009062
Molecular FormulaC15H18FN5O3
Molecular Weight335.34 g/mol
Exact Mass335.14
IUPAC Name[5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCn1c(CO)nnc1C1CCCN(c2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C15H18FN5O3/c1-19-14(9-22)17-18-15(19)10-3-2-6-20(8-10)13-5-4-11(21(23)24)7-12(13)16/h4-5,7,10,22H,2-3,6,8-9H2,1H3
InChIKeyLYWAVLPJHKLCFV-UHFFFAOYSA-N
XLogP1.74
TPSA97.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol 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

1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 43063352
[5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 115396945
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
[5-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 139018528
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 47066458
5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile
CID 18101762
1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine
CID 75397530
5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide
CID 40809092
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798
(5-cyclooctyl-4-methyl-1,2,4-triazol-3-yl)methanol
CID 115396998
4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole
CID 133341896

Frequently Asked Questions

What is the IUPAC name of [5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol (CID 138009062) is [5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol is Cn1c(CO)nnc1C1CCCN(c2ccc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of [5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is LYWAVLPJHKLCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O3/c1-19-14(9-22)17-18-15(19)10-3-2-6-20(8-10)13-5-4-11(21(23)24)7-12(13)16/h4-5,7,10,22H,2-3,6,8-9H2,1H3.
What are the key properties of [5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol?
[5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 335.34 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 138009062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).