4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide

C25H23FN6O2S — CID 112826583

IUPAC4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCN(C(=O)c3nc(-c4cccs4)n(-c4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C25H23FN6O2S/c26-19-7-9-20(10-8-19)32-24(21-2-1-15-35-21)28-23(29-32)25(34)31-13-11-30(12-14-31)16-17-3-5-18(6-4-17)22(27)33/h1-10,15H,11-14,16H2,(H2,27,33)
InChIKeyBLZFJZDAFSGCKH-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.19
Rot. Bonds6

About 4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide

4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide (PubChem CID 112826583) has the molecular formula C25H23FN6O2S and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide
PubChem CID112826583
Molecular FormulaC25H23FN6O2S
Molecular Weight490.56 g/mol
Exact Mass490.16
IUPAC Name4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCN(C(=O)c3nc(-c4cccs4)n(-c4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C25H23FN6O2S/c26-19-7-9-20(10-8-19)32-24(21-2-1-15-35-21)28-23(29-32)25(34)31-13-11-30(12-14-31)16-17-3-5-18(6-4-17)22(27)33/h1-10,15H,11-14,16H2,(H2,27,33)
InChIKeyBLZFJZDAFSGCKH-UHFFFAOYSA-N
XLogP3.19
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide with MolForge

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Related Compounds

2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543751
4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 30701244
4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-2-one
CID 35795640
2-[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propanamide
CID 86953681
[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone
CID 166207797
1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 42122122
cyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone
CID 166181970
[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 31124118
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509703
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18145886
(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17495791
N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 42122986

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide (CID 112826583) is 4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide is NC(=O)c1ccc(CN2CCN(C(=O)c3nc(-c4cccs4)n(-c4ccc(F)cc4)n3)CC2)cc1.
What is the InChIKey of 4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide?
The InChIKey is BLZFJZDAFSGCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2S/c26-19-7-9-20(10-8-19)32-24(21-2-1-15-35-21)28-23(29-32)25(34)31-13-11-30(12-14-31)16-17-3-5-18(6-4-17)22(27)33/h1-10,15H,11-14,16H2,(H2,27,33).
What are the key properties of 4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide?
4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 490.56 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 112826583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).