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

C12H15BrN6 — CID 107517338

IUPAC1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCC1CN(c2n[nH]c(-c3ncccc3Br)n2)CCN1
InChIInChI=1S/C12H15BrN6/c1-8-7-19(6-5-14-8)12-16-11(17-18-12)10-9(13)3-2-4-15-10/h2-4,8,14H,5-7H2,1H3,(H,16,17,18)
InChIKeyJVKUCVKGAXUMHH-UHFFFAOYSA-N
MW323.20 g/mol
LogP1.43
Rot. Bonds2

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

1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 107517338) has the molecular formula C12H15BrN6 and a molecular weight of 323.20 g/mol. Its IUPAC name is 1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID107517338
Molecular FormulaC12H15BrN6
Molecular Weight323.20 g/mol
Exact Mass322.05
IUPAC Name1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCC1CN(c2n[nH]c(-c3ncccc3Br)n2)CCN1
InChIInChI=1S/C12H15BrN6/c1-8-7-19(6-5-14-8)12-16-11(17-18-12)10-9(13)3-2-4-15-10/h2-4,8,14H,5-7H2,1H3,(H,16,17,18)
InChIKeyJVKUCVKGAXUMHH-UHFFFAOYSA-N
XLogP1.43
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of 1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 107517338) is 1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for 1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for 1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is CC1CN(c2n[nH]c(-c3ncccc3Br)n2)CCN1.
What is the InChIKey of 1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is JVKUCVKGAXUMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6/c1-8-7-19(6-5-14-8)12-16-11(17-18-12)10-9(13)3-2-4-15-10/h2-4,8,14H,5-7H2,1H3,(H,16,17,18).
What are the key properties of 1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 323.20 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 107517338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).