1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine

C13H15ClFN5 — CID 102792811

IUPAC1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
SMILESFc1cccc(Cl)c1Cc1nc(N2CCNCC2)n[nH]1
InChIInChI=1S/C13H15ClFN5/c14-10-2-1-3-11(15)9(10)8-12-17-13(19-18-12)20-6-4-16-5-7-20/h1-3,16H,4-8H2,(H,17,18,19)
InChIKeyKTDJQWVXAFKQFY-UHFFFAOYSA-N
MW295.75 g/mol
LogP1.60
Rot. Bonds3

About 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine

1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine (PubChem CID 102792811) has the molecular formula C13H15ClFN5 and a molecular weight of 295.75 g/mol. Its IUPAC name is 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
PubChem CID102792811
Molecular FormulaC13H15ClFN5
Molecular Weight295.75 g/mol
Exact Mass295.10
IUPAC Name1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
SMILESFc1cccc(Cl)c1Cc1nc(N2CCNCC2)n[nH]1
InChIInChI=1S/C13H15ClFN5/c14-10-2-1-3-11(15)9(10)8-12-17-13(19-18-12)20-6-4-16-5-7-20/h1-3,16H,4-8H2,(H,17,18,19)
InChIKeyKTDJQWVXAFKQFY-UHFFFAOYSA-N
XLogP1.60
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine (CID 102792811) is 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine is Fc1cccc(Cl)c1Cc1nc(N2CCNCC2)n[nH]1.
What is the InChIKey of 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine?
The InChIKey is KTDJQWVXAFKQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN5/c14-10-2-1-3-11(15)9(10)8-12-17-13(19-18-12)20-6-4-16-5-7-20/h1-3,16H,4-8H2,(H,17,18,19).
What are the key properties of 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine?
1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine has a molecular weight of 295.75 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 102792811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).