1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine

C13H16FN5 — CID 102792860

IUPAC1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
SMILESFc1cccc(Cc2nc(N3CCNCC3)n[nH]2)c1
InChIInChI=1S/C13H16FN5/c14-11-3-1-2-10(8-11)9-12-16-13(18-17-12)19-6-4-15-5-7-19/h1-3,8,15H,4-7,9H2,(H,16,17,18)
InChIKeyUDYSIOQONOGKKW-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.94
Rot. Bonds3

About 1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine

1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine (PubChem CID 102792860) has the molecular formula C13H16FN5 and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
PubChem CID102792860
Molecular FormulaC13H16FN5
Molecular Weight261.30 g/mol
Exact Mass261.14
IUPAC Name1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
SMILESFc1cccc(Cc2nc(N3CCNCC3)n[nH]2)c1
InChIInChI=1S/C13H16FN5/c14-11-3-1-2-10(8-11)9-12-16-13(18-17-12)19-6-4-15-5-7-19/h1-3,8,15H,4-7,9H2,(H,16,17,18)
InChIKeyUDYSIOQONOGKKW-UHFFFAOYSA-N
XLogP0.94
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of 1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine (CID 102792860) is 1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for 1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for 1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine is Fc1cccc(Cc2nc(N3CCNCC3)n[nH]2)c1.
What is the InChIKey of 1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine?
The InChIKey is UDYSIOQONOGKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5/c14-11-3-1-2-10(8-11)9-12-16-13(18-17-12)19-6-4-15-5-7-19/h1-3,8,15H,4-7,9H2,(H,16,17,18).
What are the key properties of 1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine?
1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine has a molecular weight of 261.30 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 102792860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).