N-cyclopentyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H22N4OS — CID 861737

IUPACN-cyclopentyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2C)cc1
InChIInChI=1S/C17H22N4OS/c1-12-7-9-13(10-8-12)16-19-20-17(21(16)2)23-11-15(22)18-14-5-3-4-6-14/h7-10,14H,3-6,11H2,1-2H3,(H,18,22)
InChIKeyKLPHIGWCFOYLSX-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.94
Rot. Bonds5

About N-cyclopentyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclopentyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 861737) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-cyclopentyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID861737
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-cyclopentyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2C)cc1
InChIInChI=1S/C17H22N4OS/c1-12-7-9-13(10-8-12)16-19-20-17(21(16)2)23-11-15(22)18-14-5-3-4-6-14/h7-10,14H,3-6,11H2,1-2H3,(H,18,22)
InChIKeyKLPHIGWCFOYLSX-UHFFFAOYSA-N
XLogP2.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopentyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 861737) is N-cyclopentyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2C)cc1.
What is the InChIKey of N-cyclopentyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KLPHIGWCFOYLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-12-7-9-13(10-8-12)16-19-20-17(21(16)2)23-11-15(22)18-14-5-3-4-6-14/h7-10,14H,3-6,11H2,1-2H3,(H,18,22).
What are the key properties of N-cyclopentyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopentyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 330.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 861737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).