2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol

C17H24FN5O — CID 56780869

IUPAC2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol
SMILESCc1nnc(CN2CCN(CC(O)c3cccc(F)c3)CC2)n1C
InChIInChI=1S/C17H24FN5O/c1-13-19-20-17(21(13)2)12-23-8-6-22(7-9-23)11-16(24)14-4-3-5-15(18)10-14/h3-5,10,16,24H,6-9,11-12H2,1-2H3
InChIKeyDVJXFXRPEAAXSB-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.11
Rot. Bonds5

About 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol

2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol (PubChem CID 56780869) has the molecular formula C17H24FN5O and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol
PubChem CID56780869
Molecular FormulaC17H24FN5O
Molecular Weight333.41 g/mol
Exact Mass333.20
IUPAC Name2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol
SMILESCc1nnc(CN2CCN(CC(O)c3cccc(F)c3)CC2)n1C
InChIInChI=1S/C17H24FN5O/c1-13-19-20-17(21(13)2)12-23-8-6-22(7-9-23)11-16(24)14-4-3-5-15(18)10-14/h3-5,10,16,24H,6-9,11-12H2,1-2H3
InChIKeyDVJXFXRPEAAXSB-UHFFFAOYSA-N
XLogP1.11
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol?
The IUPAC name of 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol (CID 56780869) is 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol.
What is the SMILES notation for 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol?
The canonical SMILES for 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol is Cc1nnc(CN2CCN(CC(O)c3cccc(F)c3)CC2)n1C.
What is the InChIKey of 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol?
The InChIKey is DVJXFXRPEAAXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O/c1-13-19-20-17(21(13)2)12-23-8-6-22(7-9-23)11-16(24)14-4-3-5-15(18)10-14/h3-5,10,16,24H,6-9,11-12H2,1-2H3.
What are the key properties of 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol?
2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol has a molecular weight of 333.41 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol is sourced from PubChem (CID 56780869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).