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

C15H19ClN4O2S — CID 2743967

IUPACN-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCCn1c(SCC(=O)Nc2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C15H19ClN4O2S/c1-2-3-4-9-20-14(22)18-19-15(20)23-10-13(21)17-12-7-5-11(16)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,17,21)(H,18,22)
InChIKeyZBCLMZMYXKGQBR-UHFFFAOYSA-N
MW354.86 g/mol
LogP3.15
Rot. Bonds8

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

N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2743967) has the molecular formula C15H19ClN4O2S and a molecular weight of 354.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2743967
Molecular FormulaC15H19ClN4O2S
Molecular Weight354.86 g/mol
Exact Mass354.09
IUPAC NameN-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCCn1c(SCC(=O)Nc2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C15H19ClN4O2S/c1-2-3-4-9-20-14(22)18-19-15(20)23-10-13(21)17-12-7-5-11(16)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,17,21)(H,18,22)
InChIKeyZBCLMZMYXKGQBR-UHFFFAOYSA-N
XLogP3.15
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2743967) is N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCCCn1c(SCC(=O)Nc2ccc(Cl)cc2)n[nH]c1=O.
What is the InChIKey of N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZBCLMZMYXKGQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2S/c1-2-3-4-9-20-14(22)18-19-15(20)23-10-13(21)17-12-7-5-11(16)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,17,21)(H,18,22).
What are the key properties of N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 354.86 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2743967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).