1-methyl-4-[7-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]heptyl]piperazine

C33H41N5O — CID 10142915

IUPAC1-methyl-4-[7-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]heptyl]piperazine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCCN1CCN(C)CC1
InChIInChI=1S/C33H41N5O/c1-27-34-35-33(30-19-17-29(18-20-30)28-13-7-6-8-14-28)38(27)31-15-9-10-16-32(31)39-26-12-5-3-4-11-21-37-24-22-36(2)23-25-37/h6-10,13-20H,3-5,11-12,21-26H2,1-2H3
InChIKeyQPWGTBVZQDMKHE-UHFFFAOYSA-N
MW523.73 g/mol
LogP6.49
Rot. Bonds12

About 1-methyl-4-[7-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]heptyl]piperazine

1-methyl-4-[7-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]heptyl]piperazine (PubChem CID 10142915) has the molecular formula C33H41N5O and a molecular weight of 523.73 g/mol. Its IUPAC name is 1-methyl-4-[7-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]heptyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[7-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]heptyl]piperazine
PubChem CID10142915
Molecular FormulaC33H41N5O
Molecular Weight523.73 g/mol
Exact Mass523.33
IUPAC Name1-methyl-4-[7-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]heptyl]piperazine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCCN1CCN(C)CC1
InChIInChI=1S/C33H41N5O/c1-27-34-35-33(30-19-17-29(18-20-30)28-13-7-6-8-14-28)38(27)31-15-9-10-16-32(31)39-26-12-5-3-4-11-21-37-24-22-36(2)23-25-37/h6-10,13-20H,3-5,11-12,21-26H2,1-2H3
InChIKeyQPWGTBVZQDMKHE-UHFFFAOYSA-N
XLogP6.49
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.73
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[7-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]heptyl]piperazine?
The IUPAC name of 1-methyl-4-[7-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]heptyl]piperazine (CID 10142915) is 1-methyl-4-[7-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]heptyl]piperazine.
What is the SMILES notation for 1-methyl-4-[7-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]heptyl]piperazine?
The canonical SMILES for 1-methyl-4-[7-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]heptyl]piperazine is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCCN1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-[7-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]heptyl]piperazine?
The InChIKey is QPWGTBVZQDMKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O/c1-27-34-35-33(30-19-17-29(18-20-30)28-13-7-6-8-14-28)38(27)31-15-9-10-16-32(31)39-26-12-5-3-4-11-21-37-24-22-36(2)23-25-37/h6-10,13-20H,3-5,11-12,21-26H2,1-2H3.
What are the key properties of 1-methyl-4-[7-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]heptyl]piperazine?
1-methyl-4-[7-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]heptyl]piperazine has a molecular weight of 523.73 g/mol, XLogP of 6.49, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[7-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]heptyl]piperazine is sourced from PubChem (CID 10142915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).