1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

C13H15Br2N5 — CID 102798280

IUPAC1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCC1CN(c2n[nH]c(-c3cc(Br)ccc3Br)n2)CCN1
InChIInChI=1S/C13H15Br2N5/c1-8-7-20(5-4-16-8)13-17-12(18-19-13)10-6-9(14)2-3-11(10)15/h2-3,6,8,16H,4-5,7H2,1H3,(H,17,18,19)
InChIKeyBACLSTWOAZHNTD-UHFFFAOYSA-N
MW401.11 g/mol
LogP2.79
Rot. Bonds2

About 1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 102798280) has the molecular formula C13H15Br2N5 and a molecular weight of 401.11 g/mol. Its IUPAC name is 1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID102798280
Molecular FormulaC13H15Br2N5
Molecular Weight401.11 g/mol
Exact Mass398.97
IUPAC Name1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCC1CN(c2n[nH]c(-c3cc(Br)ccc3Br)n2)CCN1
InChIInChI=1S/C13H15Br2N5/c1-8-7-20(5-4-16-8)13-17-12(18-19-13)10-6-9(14)2-3-11(10)15/h2-3,6,8,16H,4-5,7H2,1H3,(H,17,18,19)
InChIKeyBACLSTWOAZHNTD-UHFFFAOYSA-N
XLogP2.79
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.11
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of 1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 102798280) is 1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for 1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for 1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is CC1CN(c2n[nH]c(-c3cc(Br)ccc3Br)n2)CCN1.
What is the InChIKey of 1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is BACLSTWOAZHNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N5/c1-8-7-20(5-4-16-8)13-17-12(18-19-13)10-6-9(14)2-3-11(10)15/h2-3,6,8,16H,4-5,7H2,1H3,(H,17,18,19).
What are the key properties of 1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 401.11 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 102798280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).