N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide

C19H18BrN5O2 — CID 56548285

IUPACN-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1)C(=O)Nc1ncn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C19H18BrN5O2/c1-13(22-18(27)15-5-3-2-4-6-15)17(26)23-19-21-12-25(24-19)11-14-7-9-16(20)10-8-14/h2-10,12-13H,11H2,1H3,(H,22,27)(H,23,24,26)
InChIKeyVDYSKYWMTQFFES-UHFFFAOYSA-N
MW428.29 g/mol
LogP2.85
Rot. Bonds6

About N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide

N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 56548285) has the molecular formula C19H18BrN5O2 and a molecular weight of 428.29 g/mol. Its IUPAC name is N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide
PubChem CID56548285
Molecular FormulaC19H18BrN5O2
Molecular Weight428.29 g/mol
Exact Mass427.06
IUPAC NameN-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1)C(=O)Nc1ncn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C19H18BrN5O2/c1-13(22-18(27)15-5-3-2-4-6-15)17(26)23-19-21-12-25(24-19)11-14-7-9-16(20)10-8-14/h2-10,12-13H,11H2,1H3,(H,22,27)(H,23,24,26)
InChIKeyVDYSKYWMTQFFES-UHFFFAOYSA-N
XLogP2.85
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

(2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide
CID 94221424
(2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide
CID 95597485
2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide
CID 56823510
(E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide
CID 49183838
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-phenylphenoxy)propanamide
CID 55855875
1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506267
2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487691
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-chloropyrazol-1-yl)propanamide
CID 19538593
N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide
CID 19475154
N-[1-[(2-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]benzamide
CID 134351059
N-[(2R)-1-hydrazinyl-1-oxopropan-2-yl]benzamide
CID 673653
N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide (CID 56548285) is N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide is CC(NC(=O)c1ccccc1)C(=O)Nc1ncn(Cc2ccc(Br)cc2)n1.
What is the InChIKey of N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is VDYSKYWMTQFFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O2/c1-13(22-18(27)15-5-3-2-4-6-15)17(26)23-19-21-12-25(24-19)11-14-7-9-16(20)10-8-14/h2-10,12-13H,11H2,1H3,(H,22,27)(H,23,24,26).
What are the key properties of N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide?
N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 428.29 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 56548285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).