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

C19H21N5O2 — CID 4246597

IUPAC4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(N2CCN(c3ccc(-n4cn[nH]c4=O)cc3)CC2)cc1
InChIInChI=1S/C19H21N5O2/c1-26-18-8-6-16(7-9-18)23-12-10-22(11-13-23)15-2-4-17(5-3-15)24-14-20-21-19(24)25/h2-9,14H,10-13H2,1H3,(H,21,25)
InChIKeySEHQVBVJJRRRSG-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.90
Rot. Bonds4

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

4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 4246597) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one
PubChem CID4246597
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(N2CCN(c3ccc(-n4cn[nH]c4=O)cc3)CC2)cc1
InChIInChI=1S/C19H21N5O2/c1-26-18-8-6-16(7-9-18)23-12-10-22(11-13-23)15-2-4-17(5-3-15)24-14-20-21-19(24)25/h2-9,14H,10-13H2,1H3,(H,21,25)
InChIKeySEHQVBVJJRRRSG-UHFFFAOYSA-N
XLogP1.90
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one
CID 4445081
N-{4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl}hydrazinecarboxamide
CID 820816
2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one
CID 4445082
1-(4-Methoxyphenyl)-3-(4-methylpiperazin-1-yl)urea
CID 17263389
N-cyclohexyl-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 757324
N-[3-[4-(2-Fluorophenyl)-1-piperazinyl]propyl]-N'-(4-methoxyphenyl)urea
CID 16193511
1-N-(4,5-dihydro-1H-imidazol-2-yl)-4-N-(4-methoxyphenyl)-4-N-methylbenzene-1,4-diamine
CID 11403716
3-(4-methoxyphenyl)-5-piperazin-1-yl-4H-imidazol-2-one
CID 44408470
2-[4-[4-(4-Methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 118713089
[4-[[4-(4-Methoxyphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate
CID 122184991
N-(4-methoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 846932
4-(4-methoxyphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3845193

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one (CID 4246597) is 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one is COc1ccc(N2CCN(c3ccc(-n4cn[nH]c4=O)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is SEHQVBVJJRRRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-26-18-8-6-16(7-9-18)23-12-10-22(11-13-23)15-2-4-17(5-3-15)24-14-20-21-19(24)25/h2-9,14H,10-13H2,1H3,(H,21,25).
What are the key properties of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one?
4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 351.41 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 4246597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).