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

C21H23FN4O2 — CID 137299335

IUPAC5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(Cc4ccc(F)cc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C21H23FN4O2/c1-28-19-8-6-18(7-9-19)26-21(27)23-20(24-26)16-10-12-25(13-11-16)14-15-2-4-17(22)5-3-15/h2-9,16H,10-14H2,1H3,(H,23,24,27)
InChIKeyAXCLBMFALXPUNB-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.09
Rot. Bonds5

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

5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 137299335) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
PubChem CID137299335
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(Cc4ccc(F)cc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C21H23FN4O2/c1-28-19-8-6-18(7-9-19)26-21(27)23-20(24-26)16-10-12-25(13-11-16)14-15-2-4-17(22)5-3-15/h2-9,16H,10-14H2,1H3,(H,23,24,27)
InChIKeyAXCLBMFALXPUNB-UHFFFAOYSA-N
XLogP3.09
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one with MolForge

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Related Compounds

1-[4-[(4-Ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methoxyphenyl)urea
CID 5307861
4-benzyl-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 3421492
4-Benzylureido-1,2-dihydro-2-(4-methoxyphenyl)-1,2,4-triazolo[4,3-a]quinoxalin-1-one
CID 44586254
2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299306
CID 137299438
CID 137299438
8-amino-2-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3(2H)-one
CID 137644190
2-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazine-3,8(2H,7H)-dione
CID 137644481
8-Amino-6-(3-methoxyphenyl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 137659930
N-(4-methoxyphenyl)-3-phenylpiperidine-1-carboxamide
CID 23607754
2-[(4-Fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
CID 134291527
2-[(3,5-Difluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
CID 134291571
2-[(2-Fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
CID 134291582

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (CID 137299335) is 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(C3CCN(Cc4ccc(F)cc4)CC3)[nH]c2=O)cc1.
What is the InChIKey of 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is AXCLBMFALXPUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-28-19-8-6-18(7-9-19)26-21(27)23-20(24-26)16-10-12-25(13-11-16)14-15-2-4-17(22)5-3-15/h2-9,16H,10-14H2,1H3,(H,23,24,27).
What are the key properties of 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 382.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).