3,5-dibromo-N-[1-[3-(1-methyltriazol-4-yl)pyrazin-2-yl]ethyl]benzamide

C16H14Br2N6O — CID 162524156

IUPAC3,5-dibromo-N-[1-[3-(1-methyltriazol-4-yl)pyrazin-2-yl]ethyl]benzamide
SMILESCC(NC(=O)c1cc(Br)cc(Br)c1)c1nccnc1-c1cn(C)nn1
InChIInChI=1S/C16H14Br2N6O/c1-9(21-16(25)10-5-11(17)7-12(18)6-10)14-15(20-4-3-19-14)13-8-24(2)23-22-13/h3-9H,1-2H3,(H,21,25)
InChIKeyVNFHIFDCRSOTRP-UHFFFAOYSA-N
MW466.14 g/mol
LogP3.29
Rot. Bonds4

About 3,5-dibromo-N-[1-[3-(1-methyltriazol-4-yl)pyrazin-2-yl]ethyl]benzamide

3,5-dibromo-N-[1-[3-(1-methyltriazol-4-yl)pyrazin-2-yl]ethyl]benzamide (PubChem CID 162524156) has the molecular formula C16H14Br2N6O and a molecular weight of 466.14 g/mol. Its IUPAC name is 3,5-dibromo-N-[1-[3-(1-methyltriazol-4-yl)pyrazin-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[1-[3-(1-methyltriazol-4-yl)pyrazin-2-yl]ethyl]benzamide
PubChem CID162524156
Molecular FormulaC16H14Br2N6O
Molecular Weight466.14 g/mol
Exact Mass463.96
IUPAC Name3,5-dibromo-N-[1-[3-(1-methyltriazol-4-yl)pyrazin-2-yl]ethyl]benzamide
SMILESCC(NC(=O)c1cc(Br)cc(Br)c1)c1nccnc1-c1cn(C)nn1
InChIInChI=1S/C16H14Br2N6O/c1-9(21-16(25)10-5-11(17)7-12(18)6-10)14-15(20-4-3-19-14)13-8-24(2)23-22-13/h3-9H,1-2H3,(H,21,25)
InChIKeyVNFHIFDCRSOTRP-UHFFFAOYSA-N
XLogP3.29
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.14
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[1-[3-(1-methyltriazol-4-yl)pyrazin-2-yl]ethyl]benzamide?
The IUPAC name of 3,5-dibromo-N-[1-[3-(1-methyltriazol-4-yl)pyrazin-2-yl]ethyl]benzamide (CID 162524156) is 3,5-dibromo-N-[1-[3-(1-methyltriazol-4-yl)pyrazin-2-yl]ethyl]benzamide.
What is the SMILES notation for 3,5-dibromo-N-[1-[3-(1-methyltriazol-4-yl)pyrazin-2-yl]ethyl]benzamide?
The canonical SMILES for 3,5-dibromo-N-[1-[3-(1-methyltriazol-4-yl)pyrazin-2-yl]ethyl]benzamide is CC(NC(=O)c1cc(Br)cc(Br)c1)c1nccnc1-c1cn(C)nn1.
What is the InChIKey of 3,5-dibromo-N-[1-[3-(1-methyltriazol-4-yl)pyrazin-2-yl]ethyl]benzamide?
The InChIKey is VNFHIFDCRSOTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N6O/c1-9(21-16(25)10-5-11(17)7-12(18)6-10)14-15(20-4-3-19-14)13-8-24(2)23-22-13/h3-9H,1-2H3,(H,21,25).
What are the key properties of 3,5-dibromo-N-[1-[3-(1-methyltriazol-4-yl)pyrazin-2-yl]ethyl]benzamide?
3,5-dibromo-N-[1-[3-(1-methyltriazol-4-yl)pyrazin-2-yl]ethyl]benzamide has a molecular weight of 466.14 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[1-[3-(1-methyltriazol-4-yl)pyrazin-2-yl]ethyl]benzamide is sourced from PubChem (CID 162524156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).