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

C21H23N5OS — CID 653595

IUPAC2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide
SMILESC1CCC(C1)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C4=CC=CC=N4
InChIInChI=1S/C21H23N5OS/c27-19(23-17-10-4-5-11-17)15-28-21-25-24-20(18-12-6-7-13-22-18)26(21)14-16-8-2-1-3-9-16/h1-3,6-9,12-13,17H,4-5,10-11,14-15H2,(H,23,27)
InChIKeyKILFEDYYJGNEJF-UHFFFAOYSA-N
MW393.50 g/mol
LogP3.10
Rot. Bonds7

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

2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide (PubChem CID 653595) has the molecular formula C21H23N5OS and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide
PubChem CID653595
Molecular FormulaC21H23N5OS
Molecular Weight393.50 g/mol
Exact Mass393.16
IUPAC Name2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide
SMILESC1CCC(C1)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C4=CC=CC=N4
InChIInChI=1S/C21H23N5OS/c27-19(23-17-10-4-5-11-17)15-28-21-25-24-20(18-12-6-7-13-22-18)26(21)14-16-8-2-1-3-9-16/h1-3,6-9,12-13,17H,4-5,10-11,14-15H2,(H,23,27)
InChIKeyKILFEDYYJGNEJF-UHFFFAOYSA-N
XLogP3.10
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity495

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide?
The IUPAC name of 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide (CID 653595) is 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide is C1CCC(C1)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C4=CC=CC=N4.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide?
The InChIKey is KILFEDYYJGNEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c27-19(23-17-10-4-5-11-17)15-28-21-25-24-20(18-12-6-7-13-22-18)26(21)14-16-8-2-1-3-9-16/h1-3,6-9,12-13,17H,4-5,10-11,14-15H2,(H,23,27).
What are the key properties of 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide?
2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide has a molecular weight of 393.50 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide is sourced from PubChem (CID 653595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).