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

C19H18FN5O — CID 53192238

IUPAC[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCCC(c2nc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C19H18FN5O/c20-16-5-3-13(4-6-16)17-22-18(24-23-17)15-2-1-11-25(12-15)19(26)14-7-9-21-10-8-14/h3-10,15H,1-2,11-12H2,(H,22,23,24)
InChIKeySCMHSTZJDFVDOL-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.03
Rot. Bonds3

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

[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 53192238) has the molecular formula C19H18FN5O and a molecular weight of 351.38 g/mol. Its IUPAC name is [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone
PubChem CID53192238
Molecular FormulaC19H18FN5O
Molecular Weight351.38 g/mol
Exact Mass351.15
IUPAC Name[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCCC(c2nc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C19H18FN5O/c20-16-5-3-13(4-6-16)17-22-18(24-23-17)15-2-1-11-25(12-15)19(26)14-7-9-21-10-8-14/h3-10,15H,1-2,11-12H2,(H,22,23,24)
InChIKeySCMHSTZJDFVDOL-UHFFFAOYSA-N
XLogP3.03
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.03
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]-pyridin-4-ylmethanone?
The IUPAC name of [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone (CID 53192238) is [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)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]-pyridin-4-ylmethanone?
The InChIKey is SCMHSTZJDFVDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c20-16-5-3-13(4-6-16)17-22-18(24-23-17)15-2-1-11-25(12-15)19(26)14-7-9-21-10-8-14/h3-10,15H,1-2,11-12H2,(H,22,23,24).
What are the key properties of [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone?
[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 351.38 g/mol, XLogP of 3.03, 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]-pyridin-4-ylmethanone is sourced from PubChem (CID 53192238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).