2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone

C18H24N4OS — CID 1071722

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C18H24N4OS/c1-2-22-16(13-15-9-5-3-6-10-15)19-20-18(22)24-14-17(23)21-11-7-4-8-12-21/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3
InChIKeyNPXGCUNKZFHWBR-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.99
Rot. Bonds6

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 1071722) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
PubChem CID1071722
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C18H24N4OS/c1-2-22-16(13-15-9-5-3-6-10-15)19-20-18(22)24-14-17(23)21-11-7-4-8-12-21/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3
InChIKeyNPXGCUNKZFHWBR-UHFFFAOYSA-N
XLogP2.99
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 1071722) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is NPXGCUNKZFHWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-2-22-16(13-15-9-5-3-6-10-15)19-20-18(22)24-14-17(23)21-11-7-4-8-12-21/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3.
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 344.48 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 1071722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).