2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C20H24FN5OS — CID 27630135

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(C2CC2)n1C1CC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN5OS/c21-15-3-5-16(6-4-15)24-9-11-25(12-10-24)18(27)13-28-20-23-22-19(14-1-2-14)26(20)17-7-8-17/h3-6,14,17H,1-2,7-13H2
InChIKeyNLOCUOYEOFJKME-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.07
Rot. Bonds6

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 27630135) has the molecular formula C20H24FN5OS and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID27630135
Molecular FormulaC20H24FN5OS
Molecular Weight401.51 g/mol
Exact Mass401.17
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(C2CC2)n1C1CC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN5OS/c21-15-3-5-16(6-4-15)24-9-11-25(12-10-24)18(27)13-28-20-23-22-19(14-1-2-14)26(20)17-7-8-17/h3-6,14,17H,1-2,7-13H2
InChIKeyNLOCUOYEOFJKME-UHFFFAOYSA-N
XLogP3.07
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone 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-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 27630135) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is NLOCUOYEOFJKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5OS/c21-15-3-5-16(6-4-15)24-9-11-25(12-10-24)18(27)13-28-20-23-22-19(14-1-2-14)26(20)17-7-8-17/h3-6,14,17H,1-2,7-13H2.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 401.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 27630135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).