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

C32H39N5O — CID 10984025

IUPAC1-methyl-4-[6-[3-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(OCCCCCCN2CCN(C)CC2)c1
InChIInChI=1S/C32H39N5O/c1-26-33-34-32(29-17-15-28(16-18-29)27-11-6-5-7-12-27)37(26)30-13-10-14-31(25-30)38-24-9-4-3-8-19-36-22-20-35(2)21-23-36/h5-7,10-18,25H,3-4,8-9,19-24H2,1-2H3
InChIKeyLHIKYMNCLXSHKH-UHFFFAOYSA-N
MW509.70 g/mol
LogP6.10
Rot. Bonds11

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

1-methyl-4-[6-[3-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine (PubChem CID 10984025) has the molecular formula C32H39N5O and a molecular weight of 509.70 g/mol. Its IUPAC name is 1-methyl-4-[6-[3-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[6-[3-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine
PubChem CID10984025
Molecular FormulaC32H39N5O
Molecular Weight509.70 g/mol
Exact Mass509.32
IUPAC Name1-methyl-4-[6-[3-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(OCCCCCCN2CCN(C)CC2)c1
InChIInChI=1S/C32H39N5O/c1-26-33-34-32(29-17-15-28(16-18-29)27-11-6-5-7-12-27)37(26)30-13-10-14-31(25-30)38-24-9-4-3-8-19-36-22-20-35(2)21-23-36/h5-7,10-18,25H,3-4,8-9,19-24H2,1-2H3
InChIKeyLHIKYMNCLXSHKH-UHFFFAOYSA-N
XLogP6.10
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 56.10
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-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine?
The IUPAC name of 1-methyl-4-[6-[3-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine (CID 10984025) is 1-methyl-4-[6-[3-[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-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine?
The canonical SMILES for 1-methyl-4-[6-[3-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(OCCCCCCN2CCN(C)CC2)c1.
What is the InChIKey of 1-methyl-4-[6-[3-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine?
The InChIKey is LHIKYMNCLXSHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O/c1-26-33-34-32(29-17-15-28(16-18-29)27-11-6-5-7-12-27)37(26)30-13-10-14-31(25-30)38-24-9-4-3-8-19-36-22-20-35(2)21-23-36/h5-7,10-18,25H,3-4,8-9,19-24H2,1-2H3.
What are the key properties of 1-methyl-4-[6-[3-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine?
1-methyl-4-[6-[3-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine has a molecular weight of 509.70 g/mol, XLogP of 6.10, 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-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine is sourced from PubChem (CID 10984025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).