4-benzyl-2-[(3,4-difluorophenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one

C21H22F2N4O — CID 56864947

IUPAC4-benzyl-2-[(3,4-difluorophenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESO=c1n(Cc2ccc(F)c(F)c2)nc(C2CCNCC2)n1Cc1ccccc1
InChIInChI=1S/C21H22F2N4O/c22-18-7-6-16(12-19(18)23)14-27-21(28)26(13-15-4-2-1-3-5-15)20(25-27)17-8-10-24-11-9-17/h1-7,12,17,24H,8-11,13-14H2
InChIKeyQUWSJCNYOBIGQR-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.89
Rot. Bonds5

About 4-benzyl-2-[(3,4-difluorophenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one

4-benzyl-2-[(3,4-difluorophenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one (PubChem CID 56864947) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-benzyl-2-[(3,4-difluorophenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-[(3,4-difluorophenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
PubChem CID56864947
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name4-benzyl-2-[(3,4-difluorophenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESO=c1n(Cc2ccc(F)c(F)c2)nc(C2CCNCC2)n1Cc1ccccc1
InChIInChI=1S/C21H22F2N4O/c22-18-7-6-16(12-19(18)23)14-27-21(28)26(13-15-4-2-1-3-5-15)20(25-27)17-8-10-24-11-9-17/h1-7,12,17,24H,8-11,13-14H2
InChIKeyQUWSJCNYOBIGQR-UHFFFAOYSA-N
XLogP2.89
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(3,4-difluorophenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-2-[(3,4-difluorophenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one (CID 56864947) is 4-benzyl-2-[(3,4-difluorophenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-2-[(3,4-difluorophenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-2-[(3,4-difluorophenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one is O=c1n(Cc2ccc(F)c(F)c2)nc(C2CCNCC2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2-[(3,4-difluorophenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The InChIKey is QUWSJCNYOBIGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O/c22-18-7-6-16(12-19(18)23)14-27-21(28)26(13-15-4-2-1-3-5-15)20(25-27)17-8-10-24-11-9-17/h1-7,12,17,24H,8-11,13-14H2.
What are the key properties of 4-benzyl-2-[(3,4-difluorophenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
4-benzyl-2-[(3,4-difluorophenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one has a molecular weight of 384.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(3,4-difluorophenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 56864947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).