1-[[1-(3-fluorophenyl)triazol-4-yl]methyl]piperazine

C13H16FN5 — CID 117167600

IUPAC1-[[1-(3-fluorophenyl)triazol-4-yl]methyl]piperazine
SMILESFc1cccc(-n2cc(CN3CCNCC3)nn2)c1
InChIInChI=1S/C13H16FN5/c14-11-2-1-3-13(8-11)19-10-12(16-17-19)9-18-6-4-15-5-7-18/h1-3,8,10,15H,4-7,9H2
InChIKeyBELGCFHKLVFFGX-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.81
Rot. Bonds3

About 1-[[1-(3-fluorophenyl)triazol-4-yl]methyl]piperazine

1-[[1-(3-fluorophenyl)triazol-4-yl]methyl]piperazine (PubChem CID 117167600) has the molecular formula C13H16FN5 and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-[[1-(3-fluorophenyl)triazol-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[1-(3-fluorophenyl)triazol-4-yl]methyl]piperazine
PubChem CID117167600
Molecular FormulaC13H16FN5
Molecular Weight261.30 g/mol
Exact Mass261.14
IUPAC Name1-[[1-(3-fluorophenyl)triazol-4-yl]methyl]piperazine
SMILESFc1cccc(-n2cc(CN3CCNCC3)nn2)c1
InChIInChI=1S/C13H16FN5/c14-11-2-1-3-13(8-11)19-10-12(16-17-19)9-18-6-4-15-5-7-18/h1-3,8,10,15H,4-7,9H2
InChIKeyBELGCFHKLVFFGX-UHFFFAOYSA-N
XLogP0.81
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazine
CID 117167709
4-ethyl-1-(3-fluorophenyl)triazole
CID 144663333
1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine
CID 154771728
O-[[1-(3-fluorophenyl)triazol-4-yl]methyl]hydroxylamine
CID 117167593
7-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 166604514
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
N-[[1-(3-fluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205643
1-[(1-methyltriazol-4-yl)methyl]piperazine
CID 65215067
1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine
CID 118168622
cyclohexane;1,1-dimethylcyclobutane;4-ethyl-1-(3-fluorophenyl)triazole;molecular hydrogen
CID 144663340
3-methyl-1-[(1-phenyltriazol-4-yl)methyl]piperazine
CID 119924639
1-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]piperazine;tetrahydrochloride
CID 18770451

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-fluorophenyl)triazol-4-yl]methyl]piperazine?
The IUPAC name of 1-[[1-(3-fluorophenyl)triazol-4-yl]methyl]piperazine (CID 117167600) is 1-[[1-(3-fluorophenyl)triazol-4-yl]methyl]piperazine.
What is the SMILES notation for 1-[[1-(3-fluorophenyl)triazol-4-yl]methyl]piperazine?
The canonical SMILES for 1-[[1-(3-fluorophenyl)triazol-4-yl]methyl]piperazine is Fc1cccc(-n2cc(CN3CCNCC3)nn2)c1.
What is the InChIKey of 1-[[1-(3-fluorophenyl)triazol-4-yl]methyl]piperazine?
The InChIKey is BELGCFHKLVFFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5/c14-11-2-1-3-13(8-11)19-10-12(16-17-19)9-18-6-4-15-5-7-18/h1-3,8,10,15H,4-7,9H2.
What are the key properties of 1-[[1-(3-fluorophenyl)triazol-4-yl]methyl]piperazine?
1-[[1-(3-fluorophenyl)triazol-4-yl]methyl]piperazine has a molecular weight of 261.30 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-fluorophenyl)triazol-4-yl]methyl]piperazine is sourced from PubChem (CID 117167600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).