1-methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine

C33H41N5O — CID 10208389

IUPAC1-methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine
SMILESCc1cccc(OCCCCCCN2CCN(C)CC2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H41N5O/c1-26-12-11-15-31(39-25-10-5-4-9-20-37-23-21-36(3)22-24-37)32(26)38-27(2)34-35-33(38)30-18-16-29(17-19-30)28-13-7-6-8-14-28/h6-8,11-19H,4-5,9-10,20-25H2,1-3H3
InChIKeyWYFKUBJWMBRINL-UHFFFAOYSA-N
MW523.73 g/mol
LogP6.40
Rot. Bonds11

About 1-methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine

1-methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine (PubChem CID 10208389) has the molecular formula C33H41N5O and a molecular weight of 523.73 g/mol. Its IUPAC name is 1-methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine
PubChem CID10208389
Molecular FormulaC33H41N5O
Molecular Weight523.73 g/mol
Exact Mass523.33
IUPAC Name1-methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine
SMILESCc1cccc(OCCCCCCN2CCN(C)CC2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H41N5O/c1-26-12-11-15-31(39-25-10-5-4-9-20-37-23-21-36(3)22-24-37)32(26)38-27(2)34-35-33(38)30-18-16-29(17-19-30)28-13-7-6-8-14-28/h6-8,11-19H,4-5,9-10,20-25H2,1-3H3
InChIKeyWYFKUBJWMBRINL-UHFFFAOYSA-N
XLogP6.40
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.73
LogP ≤ 56.40
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-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine?
The IUPAC name of 1-methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine (CID 10208389) is 1-methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine.
What is the SMILES notation for 1-methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine?
The canonical SMILES for 1-methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine is Cc1cccc(OCCCCCCN2CCN(C)CC2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine?
The InChIKey is WYFKUBJWMBRINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O/c1-26-12-11-15-31(39-25-10-5-4-9-20-37-23-21-36(3)22-24-37)32(26)38-27(2)34-35-33(38)30-18-16-29(17-19-30)28-13-7-6-8-14-28/h6-8,11-19H,4-5,9-10,20-25H2,1-3H3.
What are the key properties of 1-methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine?
1-methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine has a molecular weight of 523.73 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine is sourced from PubChem (CID 10208389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).