2-[4-(2-methylpiperidin-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one

C24H26N4O — CID 71495177

IUPAC2-[4-(2-methylpiperidin-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one
SMILESCC1CCCCN1CC#CCn1nc(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H26N4O/c1-20-12-8-9-17-26(20)18-10-11-19-27-24(29)28(22-15-6-3-7-16-22)23(25-27)21-13-4-2-5-14-21/h2-7,13-16,20H,8-9,12,17-19H2,1H3
InChIKeyYSMDVDPAAHXULP-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.58
Rot. Bonds4

About 2-[4-(2-methylpiperidin-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one

2-[4-(2-methylpiperidin-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one (PubChem CID 71495177) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[4-(2-methylpiperidin-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-(2-methylpiperidin-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one
PubChem CID71495177
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name2-[4-(2-methylpiperidin-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one
SMILESCC1CCCCN1CC#CCn1nc(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H26N4O/c1-20-12-8-9-17-26(20)18-10-11-19-27-24(29)28(22-15-6-3-7-16-22)23(25-27)21-13-4-2-5-14-21/h2-7,13-16,20H,8-9,12,17-19H2,1H3
InChIKeyYSMDVDPAAHXULP-UHFFFAOYSA-N
XLogP3.58
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(azocan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one
CID 71496723
1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine
CID 6482107
2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
CID 26860235
2-[4-(3-methylpiperidin-1-yl)but-2-ynyl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazol-3-one
CID 71496725
(2R)-1-but-2-ynyl-2-methylpiperidine
CID 142317650
1,5-dimethyl-4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-phenylpyrazol-3-one
CID 743351
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide
CID 95074952
1-(2-methylpiperidin-1-yl)-3-phenylpropan-2-one
CID 43794410
6-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-1-phenylpyridazine-3-carboxamide
CID 46470705
N-(4,6-diphenylpyrimidin-2-yl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 92727503
4-(2-methylpiperidin-1-yl)-2-(2-phenylphenyl)butan-2-ol
CID 70595753
5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide
CID 42742266

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpiperidin-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-(2-methylpiperidin-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one (CID 71495177) is 2-[4-(2-methylpiperidin-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-(2-methylpiperidin-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-(2-methylpiperidin-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one is CC1CCCCN1CC#CCn1nc(-c2ccccc2)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-[4-(2-methylpiperidin-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one?
The InChIKey is YSMDVDPAAHXULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c1-20-12-8-9-17-26(20)18-10-11-19-27-24(29)28(22-15-6-3-7-16-22)23(25-27)21-13-4-2-5-14-21/h2-7,13-16,20H,8-9,12,17-19H2,1H3.
What are the key properties of 2-[4-(2-methylpiperidin-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one?
2-[4-(2-methylpiperidin-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one has a molecular weight of 386.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpiperidin-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 71495177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).