2-(diethylamino)-N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]acetamide

C15H18Br3N5O — CID 51039202

IUPAC2-(diethylamino)-N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]acetamide
SMILESCCN(CC)CC(=O)NCc1cn(-c2c(Br)cc(Br)cc2Br)nn1
InChIInChI=1S/C15H18Br3N5O/c1-3-22(4-2)9-14(24)19-7-11-8-23(21-20-11)15-12(17)5-10(16)6-13(15)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,19,24)
InChIKeyNEXAEPWOAHFWDU-UHFFFAOYSA-N
MW524.06 g/mol
LogP3.51
Rot. Bonds7

About 2-(diethylamino)-N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]acetamide

2-(diethylamino)-N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]acetamide (PubChem CID 51039202) has the molecular formula C15H18Br3N5O and a molecular weight of 524.06 g/mol. Its IUPAC name is 2-(diethylamino)-N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(diethylamino)-N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]acetamide
PubChem CID51039202
Molecular FormulaC15H18Br3N5O
Molecular Weight524.06 g/mol
Exact Mass520.91
IUPAC Name2-(diethylamino)-N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]acetamide
SMILESCCN(CC)CC(=O)NCc1cn(-c2c(Br)cc(Br)cc2Br)nn1
InChIInChI=1S/C15H18Br3N5O/c1-3-22(4-2)9-14(24)19-7-11-8-23(21-20-11)15-12(17)5-10(16)6-13(15)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,19,24)
InChIKeyNEXAEPWOAHFWDU-UHFFFAOYSA-N
XLogP3.51
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.06
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]acetamide?
The IUPAC name of 2-(diethylamino)-N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]acetamide (CID 51039202) is 2-(diethylamino)-N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(diethylamino)-N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]acetamide?
The canonical SMILES for 2-(diethylamino)-N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]acetamide is CCN(CC)CC(=O)NCc1cn(-c2c(Br)cc(Br)cc2Br)nn1.
What is the InChIKey of 2-(diethylamino)-N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]acetamide?
The InChIKey is NEXAEPWOAHFWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br3N5O/c1-3-22(4-2)9-14(24)19-7-11-8-23(21-20-11)15-12(17)5-10(16)6-13(15)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,19,24).
What are the key properties of 2-(diethylamino)-N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]acetamide?
2-(diethylamino)-N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]acetamide has a molecular weight of 524.06 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 51039202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).