2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide

C17H15BrN4O — CID 51701500

IUPAC2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide
SMILESC[C@@H](NC(=O)c1cc(-n2cnnc2)ccc1Br)c1ccccc1
InChIInChI=1S/C17H15BrN4O/c1-12(13-5-3-2-4-6-13)21-17(23)15-9-14(7-8-16(15)18)22-10-19-20-11-22/h2-12H,1H3,(H,21,23)/t12-/m1/s1
InChIKeyATDXGPZLXGCHAH-GFCCVEGCSA-N
MW371.24 g/mol
LogP3.52
Rot. Bonds4

About 2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide

2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide (PubChem CID 51701500) has the molecular formula C17H15BrN4O and a molecular weight of 371.24 g/mol. Its IUPAC name is 2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide
PubChem CID51701500
Molecular FormulaC17H15BrN4O
Molecular Weight371.24 g/mol
Exact Mass370.04
IUPAC Name2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide
SMILESC[C@@H](NC(=O)c1cc(-n2cnnc2)ccc1Br)c1ccccc1
InChIInChI=1S/C17H15BrN4O/c1-12(13-5-3-2-4-6-13)21-17(23)15-9-14(7-8-16(15)18)22-10-19-20-11-22/h2-12H,1H3,(H,21,23)/t12-/m1/s1
InChIKeyATDXGPZLXGCHAH-GFCCVEGCSA-N
XLogP3.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dibromo-N-[(1S)-1-phenylethyl]benzamide
CID 1019458
2-bromo-N-(4-bromophenyl)-5-(1,2,4-triazol-4-yl)benzamide
CID 51701461
4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
CID 19262736
2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide
CID 51701480
2-bromo-4-fluoro-N-(1-phenylethyl)benzamide
CID 24708890
2-[(2-bromobenzoyl)amino]-N-(1-phenylethyl)benzamide
CID 4935078
2-bromo-5-iodo-N-(1-pyridin-4-ylethyl)benzamide
CID 103993717
2-[2,6-bis(1-phenylethylcarbamoyl)phenyl]-1-N,3-N-bis(1-phenylethyl)benzene-1,3-dicarboxamide
CID 570721
2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 110244400
1-methyl-3-N,4-N-bis[(1R)-1-phenylethyl]pyrazole-3,4-dicarboxamide
CID 29097432
3-amino-4-bromo-N-(1-phenylethyl)benzamide
CID 61090554
1-(4-bromophenyl)-4-hydroxy-6-oxo-N-(1-phenylethyl)pyridazine-3-carboxamide
CID 108791405

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide (CID 51701500) is 2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide is C[C@@H](NC(=O)c1cc(-n2cnnc2)ccc1Br)c1ccccc1.
What is the InChIKey of 2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is ATDXGPZLXGCHAH-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15BrN4O/c1-12(13-5-3-2-4-6-13)21-17(23)15-9-14(7-8-16(15)18)22-10-19-20-11-22/h2-12H,1H3,(H,21,23)/t12-/m1/s1.
What are the key properties of 2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide?
2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 371.24 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 51701500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).