1-benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole

C29H32N4O — CID 162655471

IUPAC1-benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole
SMILESc1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCCCN3CCCC3)cc2)cc1
InChIInChI=1S/C29H32N4O/c1-3-11-24(12-4-1)23-33-29(28(30-31-33)25-13-5-2-6-14-25)26-15-17-27(18-16-26)34-22-10-9-21-32-19-7-8-20-32/h1-6,11-18H,7-10,19-23H2
InChIKeyIFESQTWJPFUJPH-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.92
Rot. Bonds10

About 1-benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole

1-benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole (PubChem CID 162655471) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is 1-benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole
PubChem CID162655471
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC Name1-benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole
SMILESc1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCCCN3CCCC3)cc2)cc1
InChIInChI=1S/C29H32N4O/c1-3-11-24(12-4-1)23-33-29(28(30-31-33)25-13-5-2-6-14-25)26-15-17-27(18-16-26)34-22-10-9-21-32-19-7-8-20-32/h1-6,11-18H,7-10,19-23H2
InChIKeyIFESQTWJPFUJPH-UHFFFAOYSA-N
XLogP5.92
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-phenoxyethyl]-5-[5-[(1R)-1-phenoxyethyl]-3-(phenylmethyl)-4-triazolyl]-1-(phenylmethyl)triazole
CID 16745923
N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine
CID 155526373
1-Benzyl-4-phenyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole
CID 162646474
1-Benzyl-4-phenyl-5-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]triazole
CID 162646972
Antiproliferative agent-7
CID 162648730
1-[5-[4-(3-Benzyl-5-phenyltriazol-4-yl)phenoxy]pentyl]piperidine
CID 162653299
N,N-diethyl-3-[4-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine
CID 162653776
1-Benzyl-4-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]triazole
CID 162654595
4-(4-Methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole
CID 162657205
4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine
CID 162657832
1-[3-[4-(3-Benzyl-5-phenyltriazol-4-yl)phenoxy]propyl]piperidine
CID 162676718
3-(4-Methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-C][1,2,3]triazole
CID 71746962

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole?
The IUPAC name of 1-benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole (CID 162655471) is 1-benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole.
What is the SMILES notation for 1-benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole?
The canonical SMILES for 1-benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole is c1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCCCN3CCCC3)cc2)cc1.
What is the InChIKey of 1-benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole?
The InChIKey is IFESQTWJPFUJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O/c1-3-11-24(12-4-1)23-33-29(28(30-31-33)25-13-5-2-6-14-25)26-15-17-27(18-16-26)34-22-10-9-21-32-19-7-8-20-32/h1-6,11-18H,7-10,19-23H2.
What are the key properties of 1-benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole?
1-benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole has a molecular weight of 452.60 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole is sourced from PubChem (CID 162655471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).