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

C22H25N5OS — CID 645730

IUPAC2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2cccnc2)n1CCc1ccccc1)N1CCCCC1
InChIInChI=1S/C22H25N5OS/c28-20(26-13-5-2-6-14-26)17-29-22-25-24-21(19-10-7-12-23-16-19)27(22)15-11-18-8-3-1-4-9-18/h1,3-4,7-10,12,16H,2,5-6,11,13-15,17H2
InChIKeyQQOLUUARFODYNB-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.69
Rot. Bonds7

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

2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 645730) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID645730
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2cccnc2)n1CCc1ccccc1)N1CCCCC1
InChIInChI=1S/C22H25N5OS/c28-20(26-13-5-2-6-14-26)17-29-22-25-24-21(19-10-7-12-23-16-19)27(22)15-11-18-8-3-1-4-9-18/h1,3-4,7-10,12,16H,2,5-6,11,13-15,17H2
InChIKeyQQOLUUARFODYNB-UHFFFAOYSA-N
XLogP3.69
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 645730) is 2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is O=C(CSc1nnc(-c2cccnc2)n1CCc1ccccc1)N1CCCCC1.
What is the InChIKey of 2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is QQOLUUARFODYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c28-20(26-13-5-2-6-14-26)17-29-22-25-24-21(19-10-7-12-23-16-19)27(22)15-11-18-8-3-1-4-9-18/h1,3-4,7-10,12,16H,2,5-6,11,13-15,17H2.
What are the key properties of 2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 407.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 645730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).