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

C20H19FN4O — CID 53192236

IUPAC[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCC(c2nc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C20H19FN4O/c21-17-10-8-14(9-11-17)18-22-19(24-23-18)16-7-4-12-25(13-16)20(26)15-5-2-1-3-6-15/h1-3,5-6,8-11,16H,4,7,12-13H2,(H,22,23,24)
InChIKeyOFWSYNGGORSDKM-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.63
Rot. Bonds3

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

[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-phenylmethanone (PubChem CID 53192236) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-phenylmethanone
PubChem CID53192236
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCC(c2nc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C20H19FN4O/c21-17-10-8-14(9-11-17)18-22-19(24-23-18)16-7-4-12-25(13-16)20(26)15-5-2-1-3-6-15/h1-3,5-6,8-11,16H,4,7,12-13H2,(H,22,23,24)
InChIKeyOFWSYNGGORSDKM-UHFFFAOYSA-N
XLogP3.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-phenylmethanone?
The IUPAC name of [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-phenylmethanone (CID 53192236) is [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)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]-phenylmethanone?
The InChIKey is OFWSYNGGORSDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O/c21-17-10-8-14(9-11-17)18-22-19(24-23-18)16-7-4-12-25(13-16)20(26)15-5-2-1-3-6-15/h1-3,5-6,8-11,16H,4,7,12-13H2,(H,22,23,24).
What are the key properties of [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-phenylmethanone?
[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-phenylmethanone has a molecular weight of 350.40 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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]-phenylmethanone is sourced from PubChem (CID 53192236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).