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

C23H27ClN4O — CID 121118255

IUPAC2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(Cc3ccccc3Cl)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C23H27ClN4O/c1-2-27-22(25-28(23(27)29)16-18-8-4-3-5-9-18)19-12-14-26(15-13-19)17-20-10-6-7-11-21(20)24/h3-11,19H,2,12-17H2,1H3
InChIKeyIJCMTGYVZBVRCU-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.15
Rot. Bonds6

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

2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one (PubChem CID 121118255) has the molecular formula C23H27ClN4O and a molecular weight of 410.95 g/mol. Its IUPAC name is 2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
PubChem CID121118255
Molecular FormulaC23H27ClN4O
Molecular Weight410.95 g/mol
Exact Mass410.19
IUPAC Name2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(Cc3ccccc3Cl)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C23H27ClN4O/c1-2-27-22(25-28(23(27)29)16-18-8-4-3-5-9-18)19-12-14-26(15-13-19)17-20-10-6-7-11-21(20)24/h3-11,19H,2,12-17H2,1H3
InChIKeyIJCMTGYVZBVRCU-UHFFFAOYSA-N
XLogP4.15
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121118259
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 121118372
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile
CID 121118245
2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121115397
2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121117527
N-(4-acetamidophenyl)-2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 121118332
2-benzyl-4-ethyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115552
2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121117551
4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)-N-propan-2-ylpiperidine-1-carboxamide
CID 121115636
2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121115542
4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)-N-(naphthalen-1-ylmethyl)piperidine-1-carboxamide
CID 121115629
ethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate
CID 121118349

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one (CID 121118255) is 2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one is CCn1c(C2CCN(Cc3ccccc3Cl)CC2)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The InChIKey is IJCMTGYVZBVRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O/c1-2-27-22(25-28(23(27)29)16-18-8-4-3-5-9-18)19-12-14-26(15-13-19)17-20-10-6-7-11-21(20)24/h3-11,19H,2,12-17H2,1H3.
What are the key properties of 2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one has a molecular weight of 410.95 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121118255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).