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

C17H19FN4O2 — CID 137299365

IUPAC5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
SMILESO=C(C1CC1)N1CCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C17H19FN4O2/c18-13-3-5-14(6-4-13)22-17(24)19-15(20-22)11-7-9-21(10-8-11)16(23)12-1-2-12/h3-6,11-12H,1-2,7-10H2,(H,19,20,24)
InChIKeyMHYIZIPONMXLQJ-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.82
Rot. Bonds3

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

5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one (PubChem CID 137299365) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
PubChem CID137299365
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
SMILESO=C(C1CC1)N1CCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C17H19FN4O2/c18-13-3-5-14(6-4-13)22-17(24)19-15(20-22)11-7-9-21(10-8-11)16(23)12-1-2-12/h3-6,11-12H,1-2,7-10H2,(H,19,20,24)
InChIKeyMHYIZIPONMXLQJ-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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Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one (CID 137299365) is 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one is O=C(C1CC1)N1CCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)CC1.
What is the InChIKey of 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is MHYIZIPONMXLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2/c18-13-3-5-14(6-4-13)22-17(24)19-15(20-22)11-7-9-21(10-8-11)16(23)12-1-2-12/h3-6,11-12H,1-2,7-10H2,(H,19,20,24).
What are the key properties of 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
5-[1-(cyclopropanecarbonyl)piperidin-4-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-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).