tert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate

C25H28FN5O3S — CID 34019116

IUPACtert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)CC1
InChIInChI=1S/C25H28FN5O3S/c1-25(2,3)34-24(33)30-15-13-29(14-16-30)21(32)17-35-23-28-27-22(18-9-11-19(26)12-10-18)31(23)20-7-5-4-6-8-20/h4-12H,13-17H2,1-3H3
InChIKeyFHHDWYSVLKJWGT-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.24
Rot. Bonds5

About tert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 34019116) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID34019116
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Nametert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)CC1
InChIInChI=1S/C25H28FN5O3S/c1-25(2,3)34-24(33)30-15-13-29(14-16-30)21(32)17-35-23-28-27-22(18-9-11-19(26)12-10-18)31(23)20-7-5-4-6-8-20/h4-12H,13-17H2,1-3H3
InChIKeyFHHDWYSVLKJWGT-UHFFFAOYSA-N
XLogP4.24
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
1-(azepan-1-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1290939
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23745809
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2995154
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332934
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1060982
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239265
1-(4-benzoylpiperazin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1038968
(3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18288772
1-(4-benzylpiperazin-1-yl)-2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1197911

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate (CID 34019116) is tert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is FHHDWYSVLKJWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-25(2,3)34-24(33)30-15-13-29(14-16-30)21(32)17-35-23-28-27-22(18-9-11-19(26)12-10-18)31(23)20-7-5-4-6-8-20/h4-12H,13-17H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 34019116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).