2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide

C16H21N5OS — CID 2388538

IUPAC2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2N)cc1
InChIInChI=1S/C16H21N5OS/c1-11-6-8-12(9-7-11)15-19-20-16(21(15)17)23-10-14(22)18-13-4-2-3-5-13/h6-9,13H,2-5,10,17H2,1H3,(H,18,22)
InChIKeyUUBMWWSKWZIHQZ-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.12
Rot. Bonds5

About 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (PubChem CID 2388538) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
PubChem CID2388538
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2N)cc1
InChIInChI=1S/C16H21N5OS/c1-11-6-8-12(9-7-11)15-19-20-16(21(15)17)23-10-14(22)18-13-4-2-3-5-13/h6-9,13H,2-5,10,17H2,1H3,(H,18,22)
InChIKeyUUBMWWSKWZIHQZ-UHFFFAOYSA-N
XLogP2.12
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (CID 2388538) is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is Cc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The InChIKey is UUBMWWSKWZIHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-11-6-8-12(9-7-11)15-19-20-16(21(15)17)23-10-14(22)18-13-4-2-3-5-13/h6-9,13H,2-5,10,17H2,1H3,(H,18,22).
What are the key properties of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide has a molecular weight of 331.44 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is sourced from PubChem (CID 2388538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).