1-[2-[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone

C21H28N4O2S — CID 16586611

IUPAC1-[2-[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1nnc(N2CCC(C)CC2)n1C1CC1
InChIInChI=1S/C21H28N4O2S/c1-15-9-11-24(12-10-15)20-22-23-21(25(20)17-7-8-17)28-14-13-27-19-6-4-3-5-18(19)16(2)26/h3-6,15,17H,7-14H2,1-2H3
InChIKeyGLZPEJSEOPAIKB-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.22
Rot. Bonds8

About 1-[2-[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone

1-[2-[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone (PubChem CID 16586611) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[2-[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
PubChem CID16586611
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name1-[2-[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1nnc(N2CCC(C)CC2)n1C1CC1
InChIInChI=1S/C21H28N4O2S/c1-15-9-11-24(12-10-15)20-22-23-21(25(20)17-7-8-17)28-14-13-27-19-6-4-3-5-18(19)16(2)26/h3-6,15,17H,7-14H2,1-2H3
InChIKeyGLZPEJSEOPAIKB-UHFFFAOYSA-N
XLogP4.22
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 16565392
1-[2-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]ethanone
CID 112784359
3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 110882921
N-benzyl-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586445
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 16586518
N-(2-chlorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586417
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 42886979
1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone
CID 112774459
N-cyclopentyl-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586453
1-[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35364362
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide
CID 16586660
4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 78836341

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone (CID 16586611) is 1-[2-[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCSc1nnc(N2CCC(C)CC2)n1C1CC1.
What is the InChIKey of 1-[2-[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
The InChIKey is GLZPEJSEOPAIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-15-9-11-24(12-10-15)20-22-23-21(25(20)17-7-8-17)28-14-13-27-19-6-4-3-5-18(19)16(2)26/h3-6,15,17H,7-14H2,1-2H3.
What are the key properties of 1-[2-[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
1-[2-[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone has a molecular weight of 400.55 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 16586611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).