2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide

C21H31N5OS — CID 55724886

IUPAC2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NCCCCN2CCC(C)CC2)cc1
InChIInChI=1S/C21H31N5OS/c1-16-5-7-18(8-6-16)20-23-24-21(28)26(20)15-19(27)22-11-3-4-12-25-13-9-17(2)10-14-25/h5-8,17H,3-4,9-15H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyICIBKVIIXLGTEG-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.54
Rot. Bonds8

About 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide (PubChem CID 55724886) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide
PubChem CID55724886
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NCCCCN2CCC(C)CC2)cc1
InChIInChI=1S/C21H31N5OS/c1-16-5-7-18(8-6-16)20-23-24-21(28)26(20)15-19(27)22-11-3-4-12-25-13-9-17(2)10-14-25/h5-8,17H,3-4,9-15H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyICIBKVIIXLGTEG-UHFFFAOYSA-N
XLogP3.54
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 35417603
N-butyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]acetamide
CID 18227274
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide
CID 30828683
N-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17471130
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 30479133
N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27680728
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31642761
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55438106
2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide
CID 16613458
N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 99635724
2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 20968351
N-(3-butoxypropyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17481858

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide?
The IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide (CID 55724886) is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide?
The canonical SMILES for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NCCCCN2CCC(C)CC2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide?
The InChIKey is ICIBKVIIXLGTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-16-5-7-18(8-6-16)20-23-24-21(28)26(20)15-19(27)22-11-3-4-12-25-13-9-17(2)10-14-25/h5-8,17H,3-4,9-15H2,1-2H3,(H,22,27)(H,24,28).
What are the key properties of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide?
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide has a molecular weight of 401.58 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide is sourced from PubChem (CID 55724886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).