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

C13H16BrN7O2 — CID 133452417

IUPAC1-(3-bromo-5-nitro-4-pyridinyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
SMILESCc1nc(CN2CCN(c3c(Br)cncc3[N+](=O)[O-])CC2)n[nH]1
InChIInChI=1S/C13H16BrN7O2/c1-9-16-12(18-17-9)8-19-2-4-20(5-3-19)13-10(14)6-15-7-11(13)21(22)23/h6-7H,2-5,8H2,1H3,(H,16,17,18)
InChIKeySMBOJWWWJZGJRZ-UHFFFAOYSA-N
MW382.22 g/mol
LogP1.50
Rot. Bonds4

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

1-(3-bromo-5-nitro-4-pyridinyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine (PubChem CID 133452417) has the molecular formula C13H16BrN7O2 and a molecular weight of 382.22 g/mol. Its IUPAC name is 1-(3-bromo-5-nitro-4-pyridinyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(3-bromo-5-nitro-4-pyridinyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
PubChem CID133452417
Molecular FormulaC13H16BrN7O2
Molecular Weight382.22 g/mol
Exact Mass381.05
IUPAC Name1-(3-bromo-5-nitro-4-pyridinyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
SMILESCc1nc(CN2CCN(c3c(Br)cncc3[N+](=O)[O-])CC2)n[nH]1
InChIInChI=1S/C13H16BrN7O2/c1-9-16-12(18-17-9)8-19-2-4-20(5-3-19)13-10(14)6-15-7-11(13)21(22)23/h6-7H,2-5,8H2,1H3,(H,16,17,18)
InChIKeySMBOJWWWJZGJRZ-UHFFFAOYSA-N
XLogP1.50
TPSA104.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-nitro-4-pyridinyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine?
The IUPAC name of 1-(3-bromo-5-nitro-4-pyridinyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine (CID 133452417) is 1-(3-bromo-5-nitro-4-pyridinyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine.
What is the SMILES notation for 1-(3-bromo-5-nitro-4-pyridinyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine?
The canonical SMILES for 1-(3-bromo-5-nitro-4-pyridinyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine is Cc1nc(CN2CCN(c3c(Br)cncc3[N+](=O)[O-])CC2)n[nH]1.
What is the InChIKey of 1-(3-bromo-5-nitro-4-pyridinyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine?
The InChIKey is SMBOJWWWJZGJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN7O2/c1-9-16-12(18-17-9)8-19-2-4-20(5-3-19)13-10(14)6-15-7-11(13)21(22)23/h6-7H,2-5,8H2,1H3,(H,16,17,18).
What are the key properties of 1-(3-bromo-5-nitro-4-pyridinyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine?
1-(3-bromo-5-nitro-4-pyridinyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine has a molecular weight of 382.22 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-nitro-4-pyridinyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine is sourced from PubChem (CID 133452417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).