5-[1-[(2S)-1-acetamidopropan-2-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide

C21H23N5O2 — CID 167977083

IUPAC5-[1-[(2S)-1-acetamidopropan-2-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide
SMILESCC(=O)NC[C@H](C)n1cc(-c2ccc(C)c(C(=O)Nc3ccccc3)c2)nn1
InChIInChI=1S/C21H23N5O2/c1-14-9-10-17(11-19(14)21(28)23-18-7-5-4-6-8-18)20-13-26(25-24-20)15(2)12-22-16(3)27/h4-11,13,15H,12H2,1-3H3,(H,22,27)(H,23,28)/t15-/m0/s1
InChIKeyBFJBJNUJBNBRSV-HNNXBMFYSA-N
MW377.45 g/mol
LogP3.20
Rot. Bonds6

About 5-[1-[(2S)-1-acetamidopropan-2-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide

5-[1-[(2S)-1-acetamidopropan-2-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide (PubChem CID 167977083) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 5-[1-[(2S)-1-acetamidopropan-2-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name5-[1-[(2S)-1-acetamidopropan-2-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide
PubChem CID167977083
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name5-[1-[(2S)-1-acetamidopropan-2-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide
SMILESCC(=O)NC[C@H](C)n1cc(-c2ccc(C)c(C(=O)Nc3ccccc3)c2)nn1
InChIInChI=1S/C21H23N5O2/c1-14-9-10-17(11-19(14)21(28)23-18-7-5-4-6-8-18)20-13-26(25-24-20)15(2)12-22-16(3)27/h4-11,13,15H,12H2,1-3H3,(H,22,27)(H,23,28)/t15-/m0/s1
InChIKeyBFJBJNUJBNBRSV-HNNXBMFYSA-N
XLogP3.20
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid
CID 166395575
5-[1-[2-(ethylamino)-2-oxoethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 167811893
5-[1-[(2S)-2-aminopropyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid
CID 166355268
2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide
CID 166400331
5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 166400344
5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 166303990
5-[1-[[1-(aminomethyl)cyclopropyl]methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 167960102
2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide
CID 166310965
2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide
CID 166400332
2-methyl-N-phenyl-5-[1-(2-piperidin-4-ylethyl)triazol-4-yl]benzamide
CID 166398596
5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 166398627
2-methyl-5-[1-[(5-oxopyrrolidin-3-yl)methyl]triazol-4-yl]-N-phenylbenzamide
CID 166395570

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2S)-1-acetamidopropan-2-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
The IUPAC name of 5-[1-[(2S)-1-acetamidopropan-2-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide (CID 167977083) is 5-[1-[(2S)-1-acetamidopropan-2-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide.
What is the SMILES notation for 5-[1-[(2S)-1-acetamidopropan-2-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
The canonical SMILES for 5-[1-[(2S)-1-acetamidopropan-2-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide is CC(=O)NC[C@H](C)n1cc(-c2ccc(C)c(C(=O)Nc3ccccc3)c2)nn1.
What is the InChIKey of 5-[1-[(2S)-1-acetamidopropan-2-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
The InChIKey is BFJBJNUJBNBRSV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-14-9-10-17(11-19(14)21(28)23-18-7-5-4-6-8-18)20-13-26(25-24-20)15(2)12-22-16(3)27/h4-11,13,15H,12H2,1-3H3,(H,22,27)(H,23,28)/t15-/m0/s1.
What are the key properties of 5-[1-[(2S)-1-acetamidopropan-2-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
5-[1-[(2S)-1-acetamidopropan-2-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide has a molecular weight of 377.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2S)-1-acetamidopropan-2-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide is sourced from PubChem (CID 167977083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).