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

C30H34N4O — CID 162646972

IUPAC1-benzyl-4-phenyl-5-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]triazole
SMILESc1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCCCCN3CCCC3)cc2)cc1
InChIInChI=1S/C30H34N4O/c1-4-12-25(13-5-1)24-34-30(29(31-32-34)26-14-6-2-7-15-26)27-16-18-28(19-17-27)35-23-11-3-8-20-33-21-9-10-22-33/h1-2,4-7,12-19H,3,8-11,20-24H2
InChIKeyIOMFXLZVUXZXEK-UHFFFAOYSA-N
MW466.63 g/mol
LogP6.31
Rot. Bonds11

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

1-benzyl-4-phenyl-5-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]triazole (PubChem CID 162646972) has the molecular formula C30H34N4O and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-benzyl-4-phenyl-5-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-phenyl-5-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]triazole
PubChem CID162646972
Molecular FormulaC30H34N4O
Molecular Weight466.63 g/mol
Exact Mass466.27
IUPAC Name1-benzyl-4-phenyl-5-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]triazole
SMILESc1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCCCCN3CCCC3)cc2)cc1
InChIInChI=1S/C30H34N4O/c1-4-12-25(13-5-1)24-34-30(29(31-32-34)26-14-6-2-7-15-26)27-16-18-28(19-17-27)35-23-11-3-8-20-33-21-9-10-22-33/h1-2,4-7,12-19H,3,8-11,20-24H2
InChIKeyIOMFXLZVUXZXEK-UHFFFAOYSA-N
XLogP6.31
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.31
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-(4-Methoxyphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793538
4-[(1R)-1-phenoxyethyl]-5-[5-[(1R)-1-phenoxyethyl]-3-(phenylmethyl)-4-triazolyl]-1-(phenylmethyl)triazole
CID 16745923
N-benzyl-N-methyl-2-[5-(phenoxymethyl)-4-phenyltriazol-1-yl]acetamide
CID 49786914
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
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
1-Benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole
CID 162655471
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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-phenyl-5-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]triazole?
The IUPAC name of 1-benzyl-4-phenyl-5-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]triazole (CID 162646972) is 1-benzyl-4-phenyl-5-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]triazole.
What is the SMILES notation for 1-benzyl-4-phenyl-5-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]triazole?
The canonical SMILES for 1-benzyl-4-phenyl-5-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]triazole is c1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCCCCN3CCCC3)cc2)cc1.
What is the InChIKey of 1-benzyl-4-phenyl-5-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]triazole?
The InChIKey is IOMFXLZVUXZXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O/c1-4-12-25(13-5-1)24-34-30(29(31-32-34)26-14-6-2-7-15-26)27-16-18-28(19-17-27)35-23-11-3-8-20-33-21-9-10-22-33/h1-2,4-7,12-19H,3,8-11,20-24H2.
What are the key properties of 1-benzyl-4-phenyl-5-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]triazole?
1-benzyl-4-phenyl-5-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]triazole has a molecular weight of 466.63 g/mol, XLogP of 6.31, 11 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-(5-pyrrolidin-1-ylpentoxy)phenyl]triazole is sourced from PubChem (CID 162646972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).