4-(2-methyl-4-piperazin-1-ylphenyl)-2-(1-phenylethyl)-1,2,4-triazol-3-one;hydrochloride

C21H26ClN5O — CID 158867770

IUPAC4-(2-methyl-4-piperazin-1-ylphenyl)-2-(1-phenylethyl)-1,2,4-triazol-3-one;hydrochloride
SMILESCc1cc(N2CCNCC2)ccc1-n1cnn(C(C)c2ccccc2)c1=O.Cl
InChIInChI=1S/C21H25N5O.ClH/c1-16-14-19(24-12-10-22-11-13-24)8-9-20(16)25-15-23-26(21(25)27)17(2)18-6-4-3-5-7-18;/h3-9,14-15,17,22H,10-13H2,1-2H3;1H
InChIKeyCEHVMKPDPQGTOL-UHFFFAOYSA-N
MW399.93 g/mol
LogP2.78
Rot. Bonds4

About 4-(2-methyl-4-piperazin-1-ylphenyl)-2-(1-phenylethyl)-1,2,4-triazol-3-one;hydrochloride

4-(2-methyl-4-piperazin-1-ylphenyl)-2-(1-phenylethyl)-1,2,4-triazol-3-one;hydrochloride (PubChem CID 158867770) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is 4-(2-methyl-4-piperazin-1-ylphenyl)-2-(1-phenylethyl)-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name4-(2-methyl-4-piperazin-1-ylphenyl)-2-(1-phenylethyl)-1,2,4-triazol-3-one;hydrochloride
PubChem CID158867770
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name4-(2-methyl-4-piperazin-1-ylphenyl)-2-(1-phenylethyl)-1,2,4-triazol-3-one;hydrochloride
SMILESCc1cc(N2CCNCC2)ccc1-n1cnn(C(C)c2ccccc2)c1=O.Cl
InChIInChI=1S/C21H25N5O.ClH/c1-16-14-19(24-12-10-22-11-13-24)8-9-20(16)25-15-23-26(21(25)27)17(2)18-6-4-3-5-7-18;/h3-9,14-15,17,22H,10-13H2,1-2H3;1H
InChIKeyCEHVMKPDPQGTOL-UHFFFAOYSA-N
XLogP2.78
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4-piperazin-1-ylphenyl)-2-(1-phenylethyl)-1,2,4-triazol-3-one;hydrochloride?
The IUPAC name of 4-(2-methyl-4-piperazin-1-ylphenyl)-2-(1-phenylethyl)-1,2,4-triazol-3-one;hydrochloride (CID 158867770) is 4-(2-methyl-4-piperazin-1-ylphenyl)-2-(1-phenylethyl)-1,2,4-triazol-3-one;hydrochloride.
What is the SMILES notation for 4-(2-methyl-4-piperazin-1-ylphenyl)-2-(1-phenylethyl)-1,2,4-triazol-3-one;hydrochloride?
The canonical SMILES for 4-(2-methyl-4-piperazin-1-ylphenyl)-2-(1-phenylethyl)-1,2,4-triazol-3-one;hydrochloride is Cc1cc(N2CCNCC2)ccc1-n1cnn(C(C)c2ccccc2)c1=O.Cl.
What is the InChIKey of 4-(2-methyl-4-piperazin-1-ylphenyl)-2-(1-phenylethyl)-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is CEHVMKPDPQGTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.ClH/c1-16-14-19(24-12-10-22-11-13-24)8-9-20(16)25-15-23-26(21(25)27)17(2)18-6-4-3-5-7-18;/h3-9,14-15,17,22H,10-13H2,1-2H3;1H.
What are the key properties of 4-(2-methyl-4-piperazin-1-ylphenyl)-2-(1-phenylethyl)-1,2,4-triazol-3-one;hydrochloride?
4-(2-methyl-4-piperazin-1-ylphenyl)-2-(1-phenylethyl)-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 399.93 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4-piperazin-1-ylphenyl)-2-(1-phenylethyl)-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 158867770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).