N-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide

C14H16Br2N4O2 — CID 162373977

IUPACN-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1)(c1cn(CCO)nn1)C(Br)Br
InChIInChI=1S/C14H16Br2N4O2/c1-14(13(15)16,11-9-20(7-8-21)19-18-11)17-12(22)10-5-3-2-4-6-10/h2-6,9,13,21H,7-8H2,1H3,(H,17,22)
InChIKeyHWAQCYIWQVCVNB-UHFFFAOYSA-N
MW432.12 g/mol
LogP2.03
Rot. Bonds6

About N-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide

N-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide (PubChem CID 162373977) has the molecular formula C14H16Br2N4O2 and a molecular weight of 432.12 g/mol. Its IUPAC name is N-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide
PubChem CID162373977
Molecular FormulaC14H16Br2N4O2
Molecular Weight432.12 g/mol
Exact Mass429.96
IUPAC NameN-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1)(c1cn(CCO)nn1)C(Br)Br
InChIInChI=1S/C14H16Br2N4O2/c1-14(13(15)16,11-9-20(7-8-21)19-18-11)17-12(22)10-5-3-2-4-6-10/h2-6,9,13,21H,7-8H2,1H3,(H,17,22)
InChIKeyHWAQCYIWQVCVNB-UHFFFAOYSA-N
XLogP2.03
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.12
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-[2-(3,4-dichlorophenyl)ethyl]triazol-4-yl]propan-2-yl]benzamide
CID 154687791
N-(1-bromo-2-methylpropan-2-yl)benzamide
CID 114308136
3,5-dichloro-N-[2-[1-(2-methylsulfanylethyl)triazol-4-yl]propan-2-yl]benzamide
CID 154687798
N-ethyl-4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzamide
CID 66270751
2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic acid
CID 167833659
2-[4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]triazol-1-yl]ethanol
CID 66268104
N-ethyl-3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzamide
CID 66269230
3-benzamido-2,2,3-trimethylbutanoic acid
CID 65261450
2-[4-[2-[(3,4-dichlorobenzoyl)amino]propan-2-yl]triazol-1-yl]ethyl methanesulfonate
CID 154687728
N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2224054
2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95795012
N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2944870

Frequently Asked Questions

What is the IUPAC name of N-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide?
The IUPAC name of N-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide (CID 162373977) is N-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide.
What is the SMILES notation for N-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide?
The canonical SMILES for N-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide is CC(NC(=O)c1ccccc1)(c1cn(CCO)nn1)C(Br)Br.
What is the InChIKey of N-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide?
The InChIKey is HWAQCYIWQVCVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N4O2/c1-14(13(15)16,11-9-20(7-8-21)19-18-11)17-12(22)10-5-3-2-4-6-10/h2-6,9,13,21H,7-8H2,1H3,(H,17,22).
What are the key properties of N-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide?
N-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide has a molecular weight of 432.12 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide is sourced from PubChem (CID 162373977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).