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

C18H25N5O2S — CID 27471295

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(butylcarbamoyl)acetamide
SMILESCCCCNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1CC
InChIInChI=1S/C18H25N5O2S/c1-3-5-11-19-17(25)20-16(24)13-26-18-22-21-15(23(18)4-2)12-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H2,19,20,24,25)
InChIKeyHHOZKHCZTDYJNU-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.61
Rot. Bonds9

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

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(butylcarbamoyl)acetamide (PubChem CID 27471295) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(butylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(butylcarbamoyl)acetamide
PubChem CID27471295
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(butylcarbamoyl)acetamide
SMILESCCCCNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1CC
InChIInChI=1S/C18H25N5O2S/c1-3-5-11-19-17(25)20-16(24)13-26-18-22-21-15(23(18)4-2)12-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H2,19,20,24,25)
InChIKeyHHOZKHCZTDYJNU-UHFFFAOYSA-N
XLogP2.61
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
CID 46641996
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-pyridin-2-ylacetamide
CID 126174334
N-benzyl-2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1316230
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 84603316
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-cycloheptylacetamide
CID 17302824
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 42741850
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 63313409
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-(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-(butylcarbamoyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(butylcarbamoyl)acetamide (CID 27471295) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(butylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(butylcarbamoyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(butylcarbamoyl)acetamide is CCCCNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1CC.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(butylcarbamoyl)acetamide?
The InChIKey is HHOZKHCZTDYJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-3-5-11-19-17(25)20-16(24)13-26-18-22-21-15(23(18)4-2)12-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H2,19,20,24,25).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(butylcarbamoyl)acetamide?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(butylcarbamoyl)acetamide has a molecular weight of 375.50 g/mol, XLogP of 2.61, 9 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-(butylcarbamoyl)acetamide is sourced from PubChem (CID 27471295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).