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

C19H27N5OS — CID 42892709

IUPAC2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-piperidin-1-ylpropan-2-yl)acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NC(C)CN2CCCCC2)cc1
InChIInChI=1S/C19H27N5OS/c1-14-6-8-16(9-7-14)18-21-22-19(26)24(18)13-17(25)20-15(2)12-23-10-4-3-5-11-23/h6-9,15H,3-5,10-13H2,1-2H3,(H,20,25)(H,22,26)
InChIKeyATPOEZAOIKPCLU-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.91
Rot. Bonds6

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

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-piperidin-1-ylpropan-2-yl)acetamide (PubChem CID 42892709) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-piperidin-1-ylpropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-piperidin-1-ylpropan-2-yl)acetamide
PubChem CID42892709
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-piperidin-1-ylpropan-2-yl)acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NC(C)CN2CCCCC2)cc1
InChIInChI=1S/C19H27N5OS/c1-14-6-8-16(9-7-14)18-21-22-19(26)24(18)13-17(25)20-15(2)12-23-10-4-3-5-11-23/h6-9,15H,3-5,10-13H2,1-2H3,(H,20,25)(H,22,26)
InChIKeyATPOEZAOIKPCLU-UHFFFAOYSA-N
XLogP2.91
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-piperidin-1-ylpropan-2-yl)acetamide?
The IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-piperidin-1-ylpropan-2-yl)acetamide (CID 42892709) is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-piperidin-1-ylpropan-2-yl)acetamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-piperidin-1-ylpropan-2-yl)acetamide?
The canonical SMILES for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-piperidin-1-ylpropan-2-yl)acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NC(C)CN2CCCCC2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-piperidin-1-ylpropan-2-yl)acetamide?
The InChIKey is ATPOEZAOIKPCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-14-6-8-16(9-7-14)18-21-22-19(26)24(18)13-17(25)20-15(2)12-23-10-4-3-5-11-23/h6-9,15H,3-5,10-13H2,1-2H3,(H,20,25)(H,22,26).
What are the key properties of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-piperidin-1-ylpropan-2-yl)acetamide?
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-piperidin-1-ylpropan-2-yl)acetamide has a molecular weight of 373.53 g/mol, XLogP of 2.91, 6 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-(1-piperidin-1-ylpropan-2-yl)acetamide is sourced from PubChem (CID 42892709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).