4-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

C20H21FN4O2S — CID 91890577

IUPAC4-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccsc1C(=O)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN4O2S/c1-13-8-11-28-17(13)19(26)24-9-6-15(7-10-24)18-22-23-20(27)25(18)12-14-2-4-16(21)5-3-14/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H,23,27)
InChIKeyAGTDJSYTMNOUHE-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.15
Rot. Bonds4

About 4-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91890577) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91890577
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name4-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccsc1C(=O)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN4O2S/c1-13-8-11-28-17(13)19(26)24-9-6-15(7-10-24)18-22-23-20(27)25(18)12-14-2-4-16(21)5-3-14/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H,23,27)
InChIKeyAGTDJSYTMNOUHE-UHFFFAOYSA-N
XLogP3.15
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-fluorophenyl)-3-((1-(thiophene-2-carbonyl)piperidin-4-yl)methyl)-1H-1,2,4-triazol-5(4H)-one
CID 91628676
4-(4-fluorobenzyl)-5-[1-(3-thienylcarbonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809851
4-(4-fluorobenzyl)-5-[1-(2-thienylcarbonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809852
4-(4-fluorobenzyl)-5-{1-[(5-methyl-2-thienyl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809910
4-[(4-Fluorophenyl)methyl]-3-{1-[2-(thiophen-2-YL)acetyl]piperidin-4-YL}-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890560
4-[(4-Fluorophenyl)methyl]-3-{1-[2-(thiophen-3-YL)acetyl]piperidin-4-YL}-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890585
4-(4-methylbenzyl)-5-{1-[(5-methyl-2-thienyl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809889
N-[2-(4-methyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl]thiophene-2-carboxamide
CID 45503188
4-phenyl-5-[1-(3-thienylcarbonyl)-3-piperidyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 71837190
4-cyclopropyl-1-methyl-3-(1-(thiophene-2-carbonyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 73167673
4-(4-methylbenzyl)-5-[1-(3-thienylcarbonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809832
4-(4-methylbenzyl)-5-{1-[(3-methyl-2-thienyl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809890

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91890577) is 4-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is Cc1ccsc1C(=O)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is AGTDJSYTMNOUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-13-8-11-28-17(13)19(26)24-9-6-15(7-10-24)18-22-23-20(27)25(18)12-14-2-4-16(21)5-3-14/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H,23,27).
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 400.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).