4-(2-chlorophenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one

C13H15ClN4O — CID 81488070

IUPAC4-(2-chlorophenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCNCC2)n1-c1ccccc1Cl
InChIInChI=1S/C13H15ClN4O/c14-10-3-1-2-4-11(10)18-12(16-17-13(18)19)9-5-7-15-8-6-9/h1-4,9,15H,5-8H2,(H,17,19)
InChIKeyCFZFUMGSOXQUPE-UHFFFAOYSA-N
MW278.74 g/mol
LogP1.68
Rot. Bonds2

About 4-(2-chlorophenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one

4-(2-chlorophenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one (PubChem CID 81488070) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one
PubChem CID81488070
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name4-(2-chlorophenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCNCC2)n1-c1ccccc1Cl
InChIInChI=1S/C13H15ClN4O/c14-10-3-1-2-4-11(10)18-12(16-17-13(18)19)9-5-7-15-8-6-9/h1-4,9,15H,5-8H2,(H,17,19)
InChIKeyCFZFUMGSOXQUPE-UHFFFAOYSA-N
XLogP1.68
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-chlorophenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one (CID 81488070) is 4-(2-chlorophenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-chlorophenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-chlorophenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(C2CCNCC2)n1-c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one?
The InChIKey is CFZFUMGSOXQUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c14-10-3-1-2-4-11(10)18-12(16-17-13(18)19)9-5-7-15-8-6-9/h1-4,9,15H,5-8H2,(H,17,19).
What are the key properties of 4-(2-chlorophenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one?
4-(2-chlorophenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one has a molecular weight of 278.74 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81488070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).