(3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

C13H15BrFN5 — CID 102797818

IUPAC(3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@@H]1CN(c2n[nH]c(-c3c(F)cccc3Br)n2)CCN1
InChIInChI=1S/C13H15BrFN5/c1-8-7-20(6-5-16-8)13-17-12(18-19-13)11-9(14)3-2-4-10(11)15/h2-4,8,16H,5-7H2,1H3,(H,17,18,19)/t8-/m1/s1
InChIKeyHXFYSQKFESPOEC-MRVPVSSYSA-N
MW340.20 g/mol
LogP2.17
Rot. Bonds2

About (3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

(3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 102797818) has the molecular formula C13H15BrFN5 and a molecular weight of 340.20 g/mol. Its IUPAC name is (3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID102797818
Molecular FormulaC13H15BrFN5
Molecular Weight340.20 g/mol
Exact Mass339.05
IUPAC Name(3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@@H]1CN(c2n[nH]c(-c3c(F)cccc3Br)n2)CCN1
InChIInChI=1S/C13H15BrFN5/c1-8-7-20(6-5-16-8)13-17-12(18-19-13)11-9(14)3-2-4-10(11)15/h2-4,8,16H,5-7H2,1H3,(H,17,18,19)/t8-/m1/s1
InChIKeyHXFYSQKFESPOEC-MRVPVSSYSA-N
XLogP2.17
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of (3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 102797818) is (3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for (3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for (3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is C[C@@H]1CN(c2n[nH]c(-c3c(F)cccc3Br)n2)CCN1.
What is the InChIKey of (3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is HXFYSQKFESPOEC-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15BrFN5/c1-8-7-20(6-5-16-8)13-17-12(18-19-13)11-9(14)3-2-4-10(11)15/h2-4,8,16H,5-7H2,1H3,(H,17,18,19)/t8-/m1/s1.
What are the key properties of (3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
(3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 340.20 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 102797818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).