N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide

C16H16N4O — CID 3174355

IUPACN-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide
SMILESCC(=O)NC(c1cccc(C)c1)n1nnc2ccccc21
InChIInChI=1S/C16H16N4O/c1-11-6-5-7-13(10-11)16(17-12(2)21)20-15-9-4-3-8-14(15)18-19-20/h3-10,16H,1-2H3,(H,17,21)
InChIKeyDCAVIZDENSGCMQ-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.42
Rot. Bonds3

About N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide

N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide (PubChem CID 3174355) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide
PubChem CID3174355
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC NameN-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide
SMILESCC(=O)NC(c1cccc(C)c1)n1nnc2ccccc21
InChIInChI=1S/C16H16N4O/c1-11-6-5-7-13(10-11)16(17-12(2)21)20-15-9-4-3-8-14(15)18-19-20/h3-10,16H,1-2H3,(H,17,21)
InChIKeyDCAVIZDENSGCMQ-UHFFFAOYSA-N
XLogP2.42
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(R)-benzotriazol-1-yl(phenyl)methyl]acetamide
CID 785376
N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide
CID 3710578
1-[(R)-[(2R)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole
CID 42615822
N-[(S)-benzotriazol-1-yl(phenyl)methyl]pyridine-3-carboxamide
CID 688290
1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole
CID 101101457
1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole
CID 10497309
N-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide
CID 10444605
N-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 4796162
N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide
CID 89324001
N-[2-benzamido-1,2-bis(benzotriazol-1-yl)ethyl]benzamide
CID 3504481
3-acetamido-3-(3-methylphenyl)propanoic acid
CID 63650206
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940

Frequently Asked Questions

What is the IUPAC name of N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide?
The IUPAC name of N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide (CID 3174355) is N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide.
What is the SMILES notation for N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide?
The canonical SMILES for N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide is CC(=O)NC(c1cccc(C)c1)n1nnc2ccccc21.
What is the InChIKey of N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide?
The InChIKey is DCAVIZDENSGCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-11-6-5-7-13(10-11)16(17-12(2)21)20-15-9-4-3-8-14(15)18-19-20/h3-10,16H,1-2H3,(H,17,21).
What are the key properties of N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide?
N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide has a molecular weight of 280.33 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 3174355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).