2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide

C22H25N5O2S — CID 46641996

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)NC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C22H25N5O2S/c1-4-27-19(13-17-10-6-5-7-11-17)25-26-22(27)30-14-20(28)24-21(29)23-18-12-8-9-15(2)16(18)3/h5-12H,4,13-14H2,1-3H3,(H2,23,24,28,29)
InChIKeyVQYRMJOUQNISCJ-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.95
Rot. Bonds7

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide (PubChem CID 46641996) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
PubChem CID46641996
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)NC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C22H25N5O2S/c1-4-27-19(13-17-10-6-5-7-11-17)25-26-22(27)30-14-20(28)24-21(29)23-18-12-8-9-15(2)16(18)3/h5-12H,4,13-14H2,1-3H3,(H2,23,24,28,29)
InChIKeyVQYRMJOUQNISCJ-UHFFFAOYSA-N
XLogP3.95
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.95
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-(butylcarbamoyl)acetamide
CID 27471295
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7681713
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide
CID 126174272
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3167043
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1144309
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 16513843
2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1021615
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 126174334
N-(2,3-dimethylphenyl)-2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153640
N-(2,3-dimethylphenyl)-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 649024
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7681670
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7681620

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide (CID 46641996) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)NC(=O)Nc1cccc(C)c1C.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide?
The InChIKey is VQYRMJOUQNISCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-4-27-19(13-17-10-6-5-7-11-17)25-26-22(27)30-14-20(28)24-21(29)23-18-12-8-9-15(2)16(18)3/h5-12H,4,13-14H2,1-3H3,(H2,23,24,28,29).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide has a molecular weight of 423.54 g/mol, XLogP of 3.95, 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-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide is sourced from PubChem (CID 46641996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).