2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide

C17H24N6O2S — CID 7252558

IUPAC2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
SMILESCC[C@@H](c1nnc(SCC(=O)NC(N)=O)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C17H24N6O2S/c1-4-13(22(2)3)15-20-21-17(26-11-14(24)19-16(18)25)23(15)10-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3,(H3,18,19,24,25)/t13-/m0/s1
InChIKeyRNNOQTQACCZLHN-ZDUSSCGKSA-N
MW376.49 g/mol
LogP1.63
Rot. Bonds8

About 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide

2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide (PubChem CID 7252558) has the molecular formula C17H24N6O2S and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
PubChem CID7252558
Molecular FormulaC17H24N6O2S
Molecular Weight376.49 g/mol
Exact Mass376.17
IUPAC Name2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
SMILESCC[C@@H](c1nnc(SCC(=O)NC(N)=O)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C17H24N6O2S/c1-4-13(22(2)3)15-20-21-17(26-11-14(24)19-16(18)25)23(15)10-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3,(H3,18,19,24,25)/t13-/m0/s1
InChIKeyRNNOQTQACCZLHN-ZDUSSCGKSA-N
XLogP1.63
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16512178
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 16512153
2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7252499
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7252497
N-[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzamide
CID 4882495
N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41040640
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 16512287
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
CID 24521488
(2S)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetic acid
CID 40810364
2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2085522
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 2670368
N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512238

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide?
The IUPAC name of 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide (CID 7252558) is 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide.
What is the SMILES notation for 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide?
The canonical SMILES for 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide is CC[C@@H](c1nnc(SCC(=O)NC(N)=O)n1Cc1ccccc1)N(C)C.
What is the InChIKey of 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide?
The InChIKey is RNNOQTQACCZLHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N6O2S/c1-4-13(22(2)3)15-20-21-17(26-11-14(24)19-16(18)25)23(15)10-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3,(H3,18,19,24,25)/t13-/m0/s1.
What are the key properties of 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide?
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide has a molecular weight of 376.49 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide is sourced from PubChem (CID 7252558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).