2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide

C17H23N5O2S — CID 7714548

IUPAC2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
SMILESCC(C)CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1C
InChIInChI=1S/C17H23N5O2S/c1-12(2)10-18-16(24)19-15(23)11-25-17-21-20-14(22(17)3)9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H2,18,19,23,24)
InChIKeyLFXOYKJISYEARX-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.98
Rot. Bonds7

About 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide (PubChem CID 7714548) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
PubChem CID7714548
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
SMILESCC(C)CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1C
InChIInChI=1S/C17H23N5O2S/c1-12(2)10-18-16(24)19-15(23)11-25-17-21-20-14(22(17)3)9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H2,18,19,23,24)
InChIKeyLFXOYKJISYEARX-UHFFFAOYSA-N
XLogP1.98
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7681713
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 7681946
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7427274
N-(2-methylpropylcarbamoyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2641371
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 16513920
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 18285275
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 1206532
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(butylcarbamoyl)acetamide
CID 27471295
4-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7363166
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 40524672
2-benzylsulfanyl-N-(2-methylpropylcarbamoyl)acetamide
CID 2647854
N-benzyl-2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2150613

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide (CID 7714548) is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide is CC(C)CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1C.
What is the InChIKey of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?
The InChIKey is LFXOYKJISYEARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-12(2)10-18-16(24)19-15(23)11-25-17-21-20-14(22(17)3)9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H2,18,19,23,24).
What are the key properties of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide has a molecular weight of 361.47 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide is sourced from PubChem (CID 7714548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).