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

C15H21N5OS — CID 2453891

IUPACN-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nnc(-c2ccncc2)n1CC
InChIInChI=1S/C15H21N5OS/c1-3-5-8-17-13(21)11-22-15-19-18-14(20(15)4-2)12-6-9-16-10-7-12/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,17,21)
InChIKeyUFRGSYRYMDSLHG-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.37
Rot. Bonds8

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

N-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2453891) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is N-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2453891
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC NameN-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nnc(-c2ccncc2)n1CC
InChIInChI=1S/C15H21N5OS/c1-3-5-8-17-13(21)11-22-15-19-18-14(20(15)4-2)12-6-9-16-10-7-12/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,17,21)
InChIKeyUFRGSYRYMDSLHG-UHFFFAOYSA-N
XLogP2.37
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40633093
N-carbamoyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2618664
N-[2-(4-chlorophenoxy)ethyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8883669
methyl 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3149078
N-[(2-chlorophenyl)methyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2618713
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 7813279
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 8883798
N-tert-butyl-2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3181197
N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681843
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2618603
butyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 22781096
N-cyclohexyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 977718

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2453891) is N-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCCNC(=O)CSc1nnc(-c2ccncc2)n1CC.
What is the InChIKey of N-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UFRGSYRYMDSLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-3-5-8-17-13(21)11-22-15-19-18-14(20(15)4-2)12-6-9-16-10-7-12/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,17,21).
What are the key properties of N-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 319.43 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2453891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).