4-(2-fluorophenyl)-3-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-5-one

C14H17FN4O — CID 119099133

IUPAC4-(2-fluorophenyl)-3-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CC2CCNCC2)n1-c1ccccc1F
InChIInChI=1S/C14H17FN4O/c15-11-3-1-2-4-12(11)19-13(17-18-14(19)20)9-10-5-7-16-8-6-10/h1-4,10,16H,5-9H2,(H,18,20)
InChIKeyYGOHGUXTNKXTMV-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.24
Rot. Bonds3

About 4-(2-fluorophenyl)-3-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-5-one

4-(2-fluorophenyl)-3-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 119099133) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID119099133
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Name4-(2-fluorophenyl)-3-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CC2CCNCC2)n1-c1ccccc1F
InChIInChI=1S/C14H17FN4O/c15-11-3-1-2-4-12(11)19-13(17-18-14(19)20)9-10-5-7-16-8-6-10/h1-4,10,16H,5-9H2,(H,18,20)
InChIKeyYGOHGUXTNKXTMV-UHFFFAOYSA-N
XLogP1.24
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-fluorophenyl)-3-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-5-one (CID 119099133) is 4-(2-fluorophenyl)-3-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-fluorophenyl)-3-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-fluorophenyl)-3-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CC2CCNCC2)n1-c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-3-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is YGOHGUXTNKXTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O/c15-11-3-1-2-4-12(11)19-13(17-18-14(19)20)9-10-5-7-16-8-6-10/h1-4,10,16H,5-9H2,(H,18,20).
What are the key properties of 4-(2-fluorophenyl)-3-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-5-one?
4-(2-fluorophenyl)-3-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 276.31 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 119099133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).