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

C32H39N5O — CID 10164478

IUPAC1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCN(C)CC1
InChIInChI=1S/C32H39N5O/c1-26-33-34-32(29-18-16-28(17-19-29)27-12-6-5-7-13-27)37(26)30-14-8-9-15-31(30)38-25-11-4-3-10-20-36-23-21-35(2)22-24-36/h5-9,12-19H,3-4,10-11,20-25H2,1-2H3
InChIKeyNICLGLCYSXNRKC-UHFFFAOYSA-N
MW509.70 g/mol
LogP6.10
Rot. Bonds11

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

1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine (PubChem CID 10164478) has the molecular formula C32H39N5O and a molecular weight of 509.70 g/mol. Its IUPAC name is 1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine
PubChem CID10164478
Molecular FormulaC32H39N5O
Molecular Weight509.70 g/mol
Exact Mass509.32
IUPAC Name1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCN(C)CC1
InChIInChI=1S/C32H39N5O/c1-26-33-34-32(29-18-16-28(17-19-29)27-12-6-5-7-13-27)37(26)30-14-8-9-15-31(30)38-25-11-4-3-10-20-36-23-21-35(2)22-24-36/h5-9,12-19H,3-4,10-11,20-25H2,1-2H3
InChIKeyNICLGLCYSXNRKC-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-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine?
The IUPAC name of 1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine (CID 10164478) is 1-methyl-4-[6-[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-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine?
The canonical SMILES for 1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine?
The InChIKey is NICLGLCYSXNRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O/c1-26-33-34-32(29-18-16-28(17-19-29)27-12-6-5-7-13-27)37(26)30-14-8-9-15-31(30)38-25-11-4-3-10-20-36-23-21-35(2)22-24-36/h5-9,12-19H,3-4,10-11,20-25H2,1-2H3.
What are the key properties of 1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine?
1-methyl-4-[6-[2-[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-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine is sourced from PubChem (CID 10164478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).