2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C18H26N4O2S — CID 2743968

IUPAC2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCCCCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)n[nH]c1=O
InChIInChI=1S/C18H26N4O2S/c1-4-5-6-11-22-17(24)20-21-18(22)25-12-16(23)19-15-9-7-14(8-10-15)13(2)3/h7-10,13H,4-6,11-12H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyRFWYNNZTFOGVNA-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.62
Rot. Bonds9

About 2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 2743968) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID2743968
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCCCCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)n[nH]c1=O
InChIInChI=1S/C18H26N4O2S/c1-4-5-6-11-22-17(24)20-21-18(22)25-12-16(23)19-15-9-7-14(8-10-15)13(2)3/h7-10,13H,4-6,11-12H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyRFWYNNZTFOGVNA-UHFFFAOYSA-N
XLogP3.62
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2516470
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1521459
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 753421
N-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2507514
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2507584
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2524421
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 44521958
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2088989
N-(4-tert-butylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2107361
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2413171
2-[(4-cyclopropyl-5-hydroxy-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-isopropylphenyl)acetamide
CID 2814147
2-[(4-cyclopropyl-5-hydroxy-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2814345

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 2743968) is 2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CCCCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)n[nH]c1=O.
What is the InChIKey of 2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is RFWYNNZTFOGVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-4-5-6-11-22-17(24)20-21-18(22)25-12-16(23)19-15-9-7-14(8-10-15)13(2)3/h7-10,13H,4-6,11-12H2,1-3H3,(H,19,23)(H,20,24).
What are the key properties of 2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 362.50 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2743968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).