1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine

C34H43N5O — CID 10165683

IUPAC1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCCCN1CCN(C)CC1
InChIInChI=1S/C34H43N5O/c1-28-35-36-34(31-20-18-30(19-21-31)29-14-8-7-9-15-29)39(28)32-16-10-11-17-33(32)40-27-13-6-4-3-5-12-22-38-25-23-37(2)24-26-38/h7-11,14-21H,3-6,12-13,22-27H2,1-2H3
InChIKeyLDNWUKVFPZRPRN-UHFFFAOYSA-N
MW537.75 g/mol
LogP6.88
Rot. Bonds13

About 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine

1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine (PubChem CID 10165683) has the molecular formula C34H43N5O and a molecular weight of 537.75 g/mol. Its IUPAC name is 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine
PubChem CID10165683
Molecular FormulaC34H43N5O
Molecular Weight537.75 g/mol
Exact Mass537.35
IUPAC Name1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCCCN1CCN(C)CC1
InChIInChI=1S/C34H43N5O/c1-28-35-36-34(31-20-18-30(19-21-31)29-14-8-7-9-15-29)39(28)32-16-10-11-17-33(32)40-27-13-6-4-3-5-12-22-38-25-23-37(2)24-26-38/h7-11,14-21H,3-6,12-13,22-27H2,1-2H3
InChIKeyLDNWUKVFPZRPRN-UHFFFAOYSA-N
XLogP6.88
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 56.88
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-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine?
The IUPAC name of 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine (CID 10165683) is 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine.
What is the SMILES notation for 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine?
The canonical SMILES for 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCCCN1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine?
The InChIKey is LDNWUKVFPZRPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O/c1-28-35-36-34(31-20-18-30(19-21-31)29-14-8-7-9-15-29)39(28)32-16-10-11-17-33(32)40-27-13-6-4-3-5-12-22-38-25-23-37(2)24-26-38/h7-11,14-21H,3-6,12-13,22-27H2,1-2H3.
What are the key properties of 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine?
1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine has a molecular weight of 537.75 g/mol, XLogP of 6.88, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine is sourced from PubChem (CID 10165683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).