2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol

C14H18FN5O — CID 136678095

IUPAC2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol
SMILESCC1CN(c2n[nH]c(-c3c(O)cccc3F)n2)CC(C)N1
InChIInChI=1S/C14H18FN5O/c1-8-6-20(7-9(2)16-8)14-17-13(18-19-14)12-10(15)4-3-5-11(12)21/h3-5,8-9,16,21H,6-7H2,1-2H3,(H,17,18,19)
InChIKeyXSXQKCZPBUVYFP-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.50
Rot. Bonds2

About 2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol

2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol (PubChem CID 136678095) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol
PubChem CID136678095
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol
SMILESCC1CN(c2n[nH]c(-c3c(O)cccc3F)n2)CC(C)N1
InChIInChI=1S/C14H18FN5O/c1-8-6-20(7-9(2)16-8)14-17-13(18-19-14)12-10(15)4-3-5-11(12)21/h3-5,8-9,16,21H,6-7H2,1-2H3,(H,17,18,19)
InChIKeyXSXQKCZPBUVYFP-UHFFFAOYSA-N
XLogP1.50
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol 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

3-fluoro-2-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]phenol
CID 136678085
(3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797818
4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol
CID 136750843
3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797359
1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793807
3,5-dimethyl-1-[5-(1,3,5-trimethylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797455
3,5-dimethyl-1-[5-(3-methylfuran-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797402
3,5-dimethyl-1-[5-(3-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797254
1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797345
(3S)-1-[5-(2,3-difluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797869
1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797400
1-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797405

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol?
The IUPAC name of 2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol (CID 136678095) is 2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol.
What is the SMILES notation for 2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol?
The canonical SMILES for 2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol is CC1CN(c2n[nH]c(-c3c(O)cccc3F)n2)CC(C)N1.
What is the InChIKey of 2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol?
The InChIKey is XSXQKCZPBUVYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O/c1-8-6-20(7-9(2)16-8)14-17-13(18-19-14)12-10(15)4-3-5-11(12)21/h3-5,8-9,16,21H,6-7H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol?
2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol has a molecular weight of 291.33 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol is sourced from PubChem (CID 136678095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).