2-butan-2-yl-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one

C22H27N5O2 — CID 137317252

IUPAC2-butan-2-yl-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one
SMILESCCC(C)n1nc(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)[nH]c1=O
InChIInChI=1S/C22H27N5O2/c1-3-16(2)27-22(29)23-21(24-27)17-4-6-18(7-5-17)25-12-14-26(15-13-25)19-8-10-20(28)11-9-19/h4-11,16,28H,3,12-15H2,1-2H3,(H,23,24,29)
InChIKeyGQNFCQJGGZWGNK-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.24
Rot. Bonds5

About 2-butan-2-yl-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one

2-butan-2-yl-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one (PubChem CID 137317252) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-butan-2-yl-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one
PubChem CID137317252
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-butan-2-yl-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one
SMILESCCC(C)n1nc(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)[nH]c1=O
InChIInChI=1S/C22H27N5O2/c1-3-16(2)27-22(29)23-21(24-27)17-4-6-18(7-5-17)25-12-14-26(15-13-25)19-8-10-20(28)11-9-19/h4-11,16,28H,3,12-15H2,1-2H3,(H,23,24,29)
InChIKeyGQNFCQJGGZWGNK-UHFFFAOYSA-N
XLogP3.24
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-butan-2-yl-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-(4-hydroxyphenyl)-6-phenyl-7H-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
CID 137648143
4-benzyl-N-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 68341722
8-Amino-6-(3-hydroxyphenyl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 137632925
6-(3-hydroxyphenyl)-2-phenyl-7H-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
CID 137636323
8-Amino-2-(4-hydroxyphenyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 137638623
5-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299384
2-(4-hydroxyphenyl)-N-(4-methylphenyl)-4,5-dihydroimidazole-1-carboxamide
CID 139215365
2-[3-[1-(4-Fluorophenyl)ethylamino]butan-2-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 9849917
2,4-Dihydro-4-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-5-methyl-2-(1-methylethyl)-3H-1,2,4-triazol-3-one
CID 15125576
2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-[2-[(1-phenylethyl)amino)-1-methylpropyl]-3H-1,2,4-triazol-3-one
CID 9914377
4-[4-(4-Hydroxyphenyl)piperazin-1-yl]-2,5-dimethyl-1,2,4-triazol-3-one
CID 12952793
4-(4-(4-(4-Hydroxyphenyl)piperazin-1-yl)phenyl)-1-isopentyl-1H-1,2,4-triazol-5(4H)-one
CID 14855352

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-butan-2-yl-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one (CID 137317252) is 2-butan-2-yl-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-butan-2-yl-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-butan-2-yl-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one is CCC(C)n1nc(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)[nH]c1=O.
What is the InChIKey of 2-butan-2-yl-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one?
The InChIKey is GQNFCQJGGZWGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-3-16(2)27-22(29)23-21(24-27)17-4-6-18(7-5-17)25-12-14-26(15-13-25)19-8-10-20(28)11-9-19/h4-11,16,28H,3,12-15H2,1-2H3,(H,23,24,29).
What are the key properties of 2-butan-2-yl-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one?
2-butan-2-yl-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one has a molecular weight of 393.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137317252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).