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

C17H19FN4O2 — CID 137299466

IUPAC5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
SMILESO=C(C1CC1)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C17H19FN4O2/c18-13-5-7-14(8-6-13)22-17(24)19-15(20-22)12-2-1-9-21(10-12)16(23)11-3-4-11/h5-8,11-12H,1-4,9-10H2,(H,19,20,24)
InChIKeyQORJAMPCDBABKN-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.82
Rot. Bonds3

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

5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one (PubChem CID 137299466) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
PubChem CID137299466
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
SMILESO=C(C1CC1)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C17H19FN4O2/c18-13-5-7-14(8-6-13)22-17(24)19-15(20-22)12-2-1-9-21(10-12)16(23)11-3-4-11/h5-8,11-12H,1-4,9-10H2,(H,19,20,24)
InChIKeyQORJAMPCDBABKN-UHFFFAOYSA-N
XLogP1.82
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299324
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299337
4-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide
CID 137299344
5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299492
2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299493
1-(3-(4-((4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)piperidin-1-yl)-3-oxopropyl)pyrimidine-2,4(1H,3H)-dione
CID 91628668
5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299390
3-(1-acetylpiperidin-4-yl)-1-methyl-4-phenyl-1H-1,2,4-triazol-5(4H)-one
CID 71793114
3-(1-butyrylpiperidin-4-yl)-1-methyl-4-phenyl-1H-1,2,4-triazol-5(4H)-one
CID 71793115
2-(3-cyclopropyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(2,5-difluorophenyl)acetamide
CID 71793663
N-cyclopropyl-2-[4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 71793780
N-methyl-2-(4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl)acetamide
CID 71793786

Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one (CID 137299466) is 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one is O=C(C1CC1)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1.
What is the InChIKey of 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is QORJAMPCDBABKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2/c18-13-5-7-14(8-6-13)22-17(24)19-15(20-22)12-2-1-9-21(10-12)16(23)11-3-4-11/h5-8,11-12H,1-4,9-10H2,(H,19,20,24).
What are the key properties of 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 330.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).