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

C25H26FN5O3S — CID 55329916

IUPAC2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C25H26FN5O3S/c26-20-10-5-4-9-19(20)23-27-28-25(31(23)18-7-2-1-3-8-18)35-17-22(32)29-12-14-30(15-13-29)24(33)21-11-6-16-34-21/h1-5,7-10,21H,6,11-17H2
InChIKeyJLUBRZONOOAQII-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.02
Rot. Bonds6

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

2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 55329916) has the molecular formula C25H26FN5O3S and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID55329916
Molecular FormulaC25H26FN5O3S
Molecular Weight495.58 g/mol
Exact Mass495.17
IUPAC Name2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C25H26FN5O3S/c26-20-10-5-4-9-19(20)23-27-28-25(31(23)18-7-2-1-3-8-18)35-17-22(32)29-12-14-30(15-13-29)24(33)21-11-6-16-34-21/h1-5,7-10,21H,6,11-17H2
InChIKeyJLUBRZONOOAQII-UHFFFAOYSA-N
XLogP3.02
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55901783
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 112800177
1-(azepan-1-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2595778
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 17459323
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2996183
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1060982
2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 42798708
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 137094419
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332934
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7427219

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone (CID 55329916) is 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone is O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is JLUBRZONOOAQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3S/c26-20-10-5-4-9-19(20)23-27-28-25(31(23)18-7-2-1-3-8-18)35-17-22(32)29-12-14-30(15-13-29)24(33)21-11-6-16-34-21/h1-5,7-10,21H,6,11-17H2.
What are the key properties of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 495.58 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55329916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).