3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one

C20H21N5O — CID 135763966

IUPAC3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]1
InChIInChI=1S/C20H21N5O/c26-18-15-21-23-20(22-18)25-13-11-24(12-14-25)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,19H,11-14H2,(H,22,23,26)
InChIKeyYISKATTYNZZONH-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.08
Rot. Bonds4

About 3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one

3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one (PubChem CID 135763966) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one
PubChem CID135763966
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]1
InChIInChI=1S/C20H21N5O/c26-18-15-21-23-20(22-18)25-13-11-24(12-14-25)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,19H,11-14H2,(H,22,23,26)
InChIKeyYISKATTYNZZONH-UHFFFAOYSA-N
XLogP2.08
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-benzhydrylpiperazin-1-yl)-4-chloropyridazin-3-amine
CID 138484102
2-(4-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 135644719
5-benzhydryl-1,2,5-triazepane-3,7-dione
CID 22769787
3-(4-benzhydrylpiperazine-1-carbonyl)-1H-pyridazin-6-one
CID 2022751
2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
CID 135644686
1-benzhydryl-4-methylpiperazine
CID 6726
2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one
CID 135893912
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
1-benzhydryl-4-propan-2-ylpiperazine;2-methylpropane
CID 164924895
1-benzhydryl-4-phenylpiperidine-4-carbaldehyde
CID 10428299
5-(4-benzhydrylpiperazin-1-yl)-3-(propylamino)-1H-pyridazin-4-one
CID 83290545
1-[(R)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443802

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one (CID 135763966) is 3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one is O=c1cnnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]1.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one?
The InChIKey is YISKATTYNZZONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c26-18-15-21-23-20(22-18)25-13-11-24(12-14-25)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,19H,11-14H2,(H,22,23,26).
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one?
3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one has a molecular weight of 347.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135763966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).