3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one

C18H20N6O — CID 95555320

IUPAC3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCc1ccc(N2CCC[C@H](c3n[nH]c(=O)n3-c3ccccc3)C2)nn1
InChIInChI=1S/C18H20N6O/c1-13-9-10-16(20-19-13)23-11-5-6-14(12-23)17-21-22-18(25)24(17)15-7-3-2-4-8-15/h2-4,7-10,14H,5-6,11-12H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyHARRANSHJQMTJT-AWEZNQCLSA-N
MW336.40 g/mol
LogP2.04
Rot. Bonds3

About 3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one

3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 95555320) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID95555320
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCc1ccc(N2CCC[C@H](c3n[nH]c(=O)n3-c3ccccc3)C2)nn1
InChIInChI=1S/C18H20N6O/c1-13-9-10-16(20-19-13)23-11-5-6-14(12-23)17-21-22-18(25)24(17)15-7-3-2-4-8-15/h2-4,7-10,14H,5-6,11-12H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyHARRANSHJQMTJT-AWEZNQCLSA-N
XLogP2.04
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-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

3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56875612
6-methyl-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 56709772
6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 56881307
4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95200004
2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 56869965
3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 95222667
3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56719208
4-phenyl-3-[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95201374
4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95204094
5-chloro-3-[(3S)-3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 95191677
3-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-6-methylpyridazine
CID 70738565
5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 95214641

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 95555320) is 3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one is Cc1ccc(N2CCC[C@H](c3n[nH]c(=O)n3-c3ccccc3)C2)nn1.
What is the InChIKey of 3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is HARRANSHJQMTJT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N6O/c1-13-9-10-16(20-19-13)23-11-5-6-14(12-23)17-21-22-18(25)24(17)15-7-3-2-4-8-15/h2-4,7-10,14H,5-6,11-12H2,1H3,(H,22,25)/t14-/m0/s1.
What are the key properties of 3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 336.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95555320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).