4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one

C21H31N5O — CID 95200004

IUPAC4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCC(C)N1CCC(N2CCC[C@@H](c3n[nH]c(=O)n3-c3ccccc3)C2)CC1
InChIInChI=1S/C21H31N5O/c1-16(2)24-13-10-18(11-14-24)25-12-6-7-17(15-25)20-22-23-21(27)26(20)19-8-4-3-5-9-19/h3-5,8-9,16-18H,6-7,10-15H2,1-2H3,(H,23,27)/t17-/m1/s1
InChIKeyOVOHWOHBEVNELG-QGZVFWFLSA-N
MW369.51 g/mol
LogP2.61
Rot. Bonds4

About 4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one

4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 95200004) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID95200004
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCC(C)N1CCC(N2CCC[C@@H](c3n[nH]c(=O)n3-c3ccccc3)C2)CC1
InChIInChI=1S/C21H31N5O/c1-16(2)24-13-10-18(11-14-24)25-12-6-7-17(15-25)20-22-23-21(27)26(20)19-8-4-3-5-9-19/h3-5,8-9,16-18H,6-7,10-15H2,1-2H3,(H,23,27)/t17-/m1/s1
InChIKeyOVOHWOHBEVNELG-QGZVFWFLSA-N
XLogP2.61
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-phenyl-3-[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95201374
3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 95555320
3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56875612
5-(1-cyclohexylpiperidin-3-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56754248
6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 56881307
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
6-methyl-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 56709772
2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 56869965
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
4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95204094
3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 91809791

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 95200004) is 4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one is CC(C)N1CCC(N2CCC[C@@H](c3n[nH]c(=O)n3-c3ccccc3)C2)CC1.
What is the InChIKey of 4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is OVOHWOHBEVNELG-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31N5O/c1-16(2)24-13-10-18(11-14-24)25-12-6-7-17(15-25)20-22-23-21(27)26(20)19-8-4-3-5-9-19/h3-5,8-9,16-18H,6-7,10-15H2,1-2H3,(H,23,27)/t17-/m1/s1.
What are the key properties of 4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 369.51 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95200004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).