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

C18H17FN4O2 — CID 53192239

IUPAC[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCCC(c2nc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C18H17FN4O2/c19-14-7-5-12(6-8-14)16-20-17(22-21-16)13-3-1-9-23(11-13)18(24)15-4-2-10-25-15/h2,4-8,10,13H,1,3,9,11H2,(H,20,21,22)
InChIKeyOQSIKSRYFXNLTM-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.22
Rot. Bonds3

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

[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(furan-2-yl)methanone (PubChem CID 53192239) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(furan-2-yl)methanone
PubChem CID53192239
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCCC(c2nc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C18H17FN4O2/c19-14-7-5-12(6-8-14)16-20-17(22-21-16)13-3-1-9-23(11-13)18(24)15-4-2-10-25-15/h2,4-8,10,13H,1,3,9,11H2,(H,20,21,22)
InChIKeyOQSIKSRYFXNLTM-UHFFFAOYSA-N
XLogP3.22
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(furan-2-yl)methanone (CID 53192239) is [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCCC(c2nc(-c3ccc(F)cc3)n[nH]2)C1.
What is the InChIKey of [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(furan-2-yl)methanone?
The InChIKey is OQSIKSRYFXNLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c19-14-7-5-12(6-8-14)16-20-17(22-21-16)13-3-1-9-23(11-13)18(24)15-4-2-10-25-15/h2,4-8,10,13H,1,3,9,11H2,(H,20,21,22).
What are the key properties of [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(furan-2-yl)methanone?
[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(furan-2-yl)methanone has a molecular weight of 340.36 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 53192239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).