[5-bromo-2-[3-(diethylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone

C19H20BrN5O — CID 21416584

IUPAC[5-bromo-2-[3-(diethylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone
SMILESCCN(CC)Cc1nncn1-c1ccc(Br)cc1C(=O)c1ccccn1
InChIInChI=1S/C19H20BrN5O/c1-3-24(4-2)12-18-23-22-13-25(18)17-9-8-14(20)11-15(17)19(26)16-7-5-6-10-21-16/h5-11,13H,3-4,12H2,1-2H3
InChIKeyACOQPGHTOWNGCG-UHFFFAOYSA-N
MW414.31 g/mol
LogP3.50
Rot. Bonds7

About [5-bromo-2-[3-(diethylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone

[5-bromo-2-[3-(diethylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone (PubChem CID 21416584) has the molecular formula C19H20BrN5O and a molecular weight of 414.31 g/mol. Its IUPAC name is [5-bromo-2-[3-(diethylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[5-bromo-2-[3-(diethylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone
PubChem CID21416584
Molecular FormulaC19H20BrN5O
Molecular Weight414.31 g/mol
Exact Mass413.09
IUPAC Name[5-bromo-2-[3-(diethylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone
SMILESCCN(CC)Cc1nncn1-c1ccc(Br)cc1C(=O)c1ccccn1
InChIInChI=1S/C19H20BrN5O/c1-3-24(4-2)12-18-23-22-13-25(18)17-9-8-14(20)11-15(17)19(26)16-7-5-6-10-21-16/h5-11,13H,3-4,12H2,1-2H3
InChIKeyACOQPGHTOWNGCG-UHFFFAOYSA-N
XLogP3.50
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[3-(diethylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone?
The IUPAC name of [5-bromo-2-[3-(diethylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone (CID 21416584) is [5-bromo-2-[3-(diethylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone.
What is the SMILES notation for [5-bromo-2-[3-(diethylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone?
The canonical SMILES for [5-bromo-2-[3-(diethylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone is CCN(CC)Cc1nncn1-c1ccc(Br)cc1C(=O)c1ccccn1.
What is the InChIKey of [5-bromo-2-[3-(diethylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone?
The InChIKey is ACOQPGHTOWNGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O/c1-3-24(4-2)12-18-23-22-13-25(18)17-9-8-14(20)11-15(17)19(26)16-7-5-6-10-21-16/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of [5-bromo-2-[3-(diethylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone?
[5-bromo-2-[3-(diethylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone has a molecular weight of 414.31 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[3-(diethylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone is sourced from PubChem (CID 21416584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).