4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

C24H23N5O2 — CID 91890702

IUPAC4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c(C3CCN(C(=O)c4ccc5ccccc5n4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C24H23N5O2/c1-16-6-9-19(10-7-16)29-22(26-27-24(29)31)18-12-14-28(15-13-18)23(30)21-11-8-17-4-2-3-5-20(17)25-21/h2-11,18H,12-15H2,1H3,(H,27,31)
InChIKeyYCBFKSUBYQLRRY-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.44
Rot. Bonds3

About 4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91890702) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91890702
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c(C3CCN(C(=O)c4ccc5ccccc5n4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C24H23N5O2/c1-16-6-9-19(10-7-16)29-22(26-27-24(29)31)18-12-14-28(15-13-18)23(30)21-11-8-17-4-2-3-5-20(17)25-21/h2-11,18H,12-15H2,1H3,(H,27,31)
InChIKeyYCBFKSUBYQLRRY-UHFFFAOYSA-N
XLogP3.44
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-phenyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91809903
4-(4-methylphenyl)-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91906953
3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 91809791
3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91890712
3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91809967
[3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 127247164
6-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56708356
3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56709135
(4-methylsulfonylpiperidin-1-yl)-quinolin-2-ylmethanone
CID 90586527
3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 122172189
3-[1-(2-ethoxybenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 91809875
1-(quinoline-2-carbonyl)piperidin-4-one
CID 2556285

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91890702) is 4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is Cc1ccc(-n2c(C3CCN(C(=O)c4ccc5ccccc5n4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is YCBFKSUBYQLRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-16-6-9-19(10-7-16)29-22(26-27-24(29)31)18-12-14-28(15-13-18)23(30)21-11-8-17-4-2-3-5-20(17)25-21/h2-11,18H,12-15H2,1H3,(H,27,31).
What are the key properties of 4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 413.48 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).