1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole

C17H18FN5 — CID 117099598

IUPAC1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole
SMILESFc1cccc(Cn2nnc3cc(N4CCNCC4)ccc32)c1
InChIInChI=1S/C17H18FN5/c18-14-3-1-2-13(10-14)12-23-17-5-4-15(11-16(17)20-21-23)22-8-6-19-7-9-22/h1-5,10-11,19H,6-9,12H2
InChIKeyQFAZOERSNXFRBK-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.03
Rot. Bonds3

About 1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole

1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole (PubChem CID 117099598) has the molecular formula C17H18FN5 and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole
PubChem CID117099598
Molecular FormulaC17H18FN5
Molecular Weight311.36 g/mol
Exact Mass311.15
IUPAC Name1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole
SMILESFc1cccc(Cn2nnc3cc(N4CCNCC4)ccc32)c1
InChIInChI=1S/C17H18FN5/c18-14-3-1-2-13(10-14)12-23-17-5-4-15(11-16(17)20-21-23)22-8-6-19-7-9-22/h1-5,10-11,19H,6-9,12H2
InChIKeyQFAZOERSNXFRBK-UHFFFAOYSA-N
XLogP2.03
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole 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-ethyl-5-piperazin-1-ylbenzotriazole
CID 84726445
2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile
CID 117099581
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59380369
1-[3-(3-fluorophenyl)phenyl]piperazine
CID 82088997
3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 2988728
5-[(3-fluorophenyl)methyl]-2-piperazin-1-ylpyrimidine
CID 117224214
1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541625
1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
CID 102792860
[1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 53111343
3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
CID 82147092
3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 90064824

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole (CID 117099598) is 1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole is Fc1cccc(Cn2nnc3cc(N4CCNCC4)ccc32)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole?
The InChIKey is QFAZOERSNXFRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5/c18-14-3-1-2-13(10-14)12-23-17-5-4-15(11-16(17)20-21-23)22-8-6-19-7-9-22/h1-5,10-11,19H,6-9,12H2.
What are the key properties of 1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole?
1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole has a molecular weight of 311.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole is sourced from PubChem (CID 117099598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).