2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide

C18H20N4O2S — CID 70755597

IUPAC2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCc1nn(CC(=O)N(C)Cc2ccsc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H20N4O2S/c1-14-19-22(12-17(23)20(2)10-16-8-9-25-13-16)18(24)21(14)11-15-6-4-3-5-7-15/h3-9,13H,10-12H2,1-2H3
InChIKeyUBBKWUNIGACUBN-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.12
Rot. Bonds6

About 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide

2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 70755597) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
PubChem CID70755597
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCc1nn(CC(=O)N(C)Cc2ccsc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H20N4O2S/c1-14-19-22(12-17(23)20(2)10-16-8-9-25-13-16)18(24)21(14)11-15-6-4-3-5-7-15/h3-9,13H,10-12H2,1-2H3
InChIKeyUBBKWUNIGACUBN-UHFFFAOYSA-N
XLogP2.12
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetamide
CID 70774243
4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one
CID 70718408
2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 72901682
2-[(4S)-4-benzyl-2-oxopyrrolidin-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 97279676
N-methyl-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(thiophen-3-ylmethyl)acetamide
CID 9069897
1-benzyl-N-methyl-N-(thiophen-3-ylmethyl)pyrazole-4-carboxamide
CID 18117356
N-methyl-2-piperazin-1-yl-N-(thiophen-3-ylmethyl)acetamide
CID 43162389
2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
CID 70733954
N-methyl-2-[2-(phenoxymethyl)benzimidazol-1-yl]-N-(thiophen-3-ylmethyl)acetamide
CID 60600997
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
N-methyl-2-(6-oxo-4-piperazin-1-ylpyridazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;hydrochloride
CID 154900256
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8879447

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide (CID 70755597) is 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide is Cc1nn(CC(=O)N(C)Cc2ccsc2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is UBBKWUNIGACUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-14-19-22(12-17(23)20(2)10-16-8-9-25-13-16)18(24)21(14)11-15-6-4-3-5-7-15/h3-9,13H,10-12H2,1-2H3.
What are the key properties of 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 356.45 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 70755597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).