1-(4-methoxyphenyl)-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine

C21H25N5O — CID 10618724

IUPAC1-(4-methoxyphenyl)-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine
SMILESCOc1ccc(N2CCN(Cc3nc(-c4ccc(C)cc4)n[nH]3)CC2)cc1
InChIInChI=1S/C21H25N5O/c1-16-3-5-17(6-4-16)21-22-20(23-24-21)15-25-11-13-26(14-12-25)18-7-9-19(27-2)10-8-18/h3-10H,11-15H2,1-2H3,(H,22,23,24)
InChIKeyZKSOMQKBWFGOGO-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.11
Rot. Bonds5

About 1-(4-methoxyphenyl)-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine

1-(4-methoxyphenyl)-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine (PubChem CID 10618724) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine
PubChem CID10618724
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-(4-methoxyphenyl)-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine
SMILESCOc1ccc(N2CCN(Cc3nc(-c4ccc(C)cc4)n[nH]3)CC2)cc1
InChIInChI=1S/C21H25N5O/c1-16-3-5-17(6-4-16)21-22-20(23-24-21)15-25-11-13-26(14-12-25)18-7-9-19(27-2)10-8-18/h3-10H,11-15H2,1-2H3,(H,22,23,24)
InChIKeyZKSOMQKBWFGOGO-UHFFFAOYSA-N
XLogP3.11
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine (CID 10618724) is 1-(4-methoxyphenyl)-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine is COc1ccc(N2CCN(Cc3nc(-c4ccc(C)cc4)n[nH]3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine?
The InChIKey is ZKSOMQKBWFGOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-16-3-5-17(6-4-16)21-22-20(23-24-21)15-25-11-13-26(14-12-25)18-7-9-19(27-2)10-8-18/h3-10H,11-15H2,1-2H3,(H,22,23,24).
What are the key properties of 1-(4-methoxyphenyl)-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine?
1-(4-methoxyphenyl)-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine has a molecular weight of 363.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine is sourced from PubChem (CID 10618724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).