2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylsulfanylpropyl)acetamide

C16H20N4O2S2 — CID 17413842

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylsulfanylpropyl)acetamide
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)NCCCSc1ccccc1
InChIInChI=1S/C16H20N4O2S2/c21-14(17-9-4-10-23-13-5-2-1-3-6-13)11-24-16-19-18-15(22)20(16)12-7-8-12/h1-3,5-6,12H,4,7-11H2,(H,17,21)(H,18,22)
InChIKeyJHYFXHFTFASKFH-UHFFFAOYSA-N
MW364.50 g/mol
LogP2.30
Rot. Bonds9

About 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylsulfanylpropyl)acetamide

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylsulfanylpropyl)acetamide (PubChem CID 17413842) has the molecular formula C16H20N4O2S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylsulfanylpropyl)acetamide
PubChem CID17413842
Molecular FormulaC16H20N4O2S2
Molecular Weight364.50 g/mol
Exact Mass364.10
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylsulfanylpropyl)acetamide
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)NCCCSc1ccccc1
InChIInChI=1S/C16H20N4O2S2/c21-14(17-9-4-10-23-13-5-2-1-3-6-13)11-24-16-19-18-15(22)20(16)12-7-8-12/h1-3,5-6,12H,4,7-11H2,(H,17,21)(H,18,22)
InChIKeyJHYFXHFTFASKFH-UHFFFAOYSA-N
XLogP2.30
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.30
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-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 8889835
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 40749504
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62883531
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 18202035
N-(2-chloro-3-pyridinyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9347445
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 9347394
3-[3-(tert-butylamino)propylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882553
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9347471
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9346722
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9346686
4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 17447971
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-dibenzofuran-2-ylacetamide
CID 9347413

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylsulfanylpropyl)acetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylsulfanylpropyl)acetamide (CID 17413842) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylsulfanylpropyl)acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylsulfanylpropyl)acetamide is O=C(CSc1n[nH]c(=O)n1C1CC1)NCCCSc1ccccc1.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylsulfanylpropyl)acetamide?
The InChIKey is JHYFXHFTFASKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S2/c21-14(17-9-4-10-23-13-5-2-1-3-6-13)11-24-16-19-18-15(22)20(16)12-7-8-12/h1-3,5-6,12H,4,7-11H2,(H,17,21)(H,18,22).
What are the key properties of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylsulfanylpropyl)acetamide?
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylsulfanylpropyl)acetamide has a molecular weight of 364.50 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylsulfanylpropyl)acetamide is sourced from PubChem (CID 17413842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).