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

C30H35N5O — CID 11092056

IUPAC1-methyl-4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperazine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCN1CCN(C)CC1
InChIInChI=1S/C30H35N5O/c1-24-31-32-30(27-16-14-26(15-17-27)25-10-4-3-5-11-25)35(24)28-12-6-7-13-29(28)36-23-9-8-18-34-21-19-33(2)20-22-34/h3-7,10-17H,8-9,18-23H2,1-2H3
InChIKeyOTAOVHITJRHQLO-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.32
Rot. Bonds9

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

1-methyl-4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperazine (PubChem CID 11092056) has the molecular formula C30H35N5O and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-methyl-4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperazine
PubChem CID11092056
Molecular FormulaC30H35N5O
Molecular Weight481.64 g/mol
Exact Mass481.28
IUPAC Name1-methyl-4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperazine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCN1CCN(C)CC1
InChIInChI=1S/C30H35N5O/c1-24-31-32-30(27-16-14-26(15-17-27)25-10-4-3-5-11-25)35(24)28-12-6-7-13-29(28)36-23-9-8-18-34-21-19-33(2)20-22-34/h3-7,10-17H,8-9,18-23H2,1-2H3
InChIKeyOTAOVHITJRHQLO-UHFFFAOYSA-N
XLogP5.32
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.32
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-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperazine?
The IUPAC name of 1-methyl-4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperazine (CID 11092056) is 1-methyl-4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperazine.
What is the SMILES notation for 1-methyl-4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperazine?
The canonical SMILES for 1-methyl-4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperazine is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCN1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperazine?
The InChIKey is OTAOVHITJRHQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O/c1-24-31-32-30(27-16-14-26(15-17-27)25-10-4-3-5-11-25)35(24)28-12-6-7-13-29(28)36-23-9-8-18-34-21-19-33(2)20-22-34/h3-7,10-17H,8-9,18-23H2,1-2H3.
What are the key properties of 1-methyl-4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperazine?
1-methyl-4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperazine has a molecular weight of 481.64 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperazine is sourced from PubChem (CID 11092056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).