4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine

C29H34N4O — CID 162657832

IUPAC4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine
SMILESCCN(CC)CCCCOc1ccc(-c2c(-c3ccccc3)nnn2Cc2ccccc2)cc1
InChIInChI=1S/C29H34N4O/c1-3-32(4-2)21-11-12-22-34-27-19-17-26(18-20-27)29-28(25-15-9-6-10-16-25)30-31-33(29)23-24-13-7-5-8-14-24/h5-10,13-20H,3-4,11-12,21-23H2,1-2H3
InChIKeyFRRINTPVQUKPPP-UHFFFAOYSA-N
MW454.62 g/mol
LogP6.16
Rot. Bonds12

About 4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine

4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine (PubChem CID 162657832) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is 4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine.

Molecular Properties

Compound Name4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine
PubChem CID162657832
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine
SMILESCCN(CC)CCCCOc1ccc(-c2c(-c3ccccc3)nnn2Cc2ccccc2)cc1
InChIInChI=1S/C29H34N4O/c1-3-32(4-2)21-11-12-22-34-27-19-17-26(18-20-27)29-28(25-15-9-6-10-16-25)30-31-33(29)23-24-13-7-5-8-14-24/h5-10,13-20H,3-4,11-12,21-23H2,1-2H3
InChIKeyFRRINTPVQUKPPP-UHFFFAOYSA-N
XLogP6.16
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-dimethyl-4-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 16190324
1-(2-methoxyethyl)-4-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 16190632
4-(4-Methoxyphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793538
N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine
CID 155566846
1-Benzyl-4-(4-methoxyphenyl)-1h-1,2,3-triazole
CID 25185932
4-(4-Methoxyphenyl)-1-(4-phenoxyphenyl)triazole
CID 11493912
4-[(1R)-1-phenoxyethyl]-5-[5-[(1R)-1-phenoxyethyl]-3-(phenylmethyl)-4-triazolyl]-1-(phenylmethyl)triazole
CID 16745923
1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole
CID 16745954
4-(4-Methoxyphenyl)-1-[(4-methylphenyl)methyl]triazole
CID 24789344
4-(4-Methoxyphenyl)-1-[(3-methoxyphenyl)methyl]triazole
CID 24793760
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine?
The IUPAC name of 4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine (CID 162657832) is 4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine.
What is the SMILES notation for 4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine?
The canonical SMILES for 4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine is CCN(CC)CCCCOc1ccc(-c2c(-c3ccccc3)nnn2Cc2ccccc2)cc1.
What is the InChIKey of 4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine?
The InChIKey is FRRINTPVQUKPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O/c1-3-32(4-2)21-11-12-22-34-27-19-17-26(18-20-27)29-28(25-15-9-6-10-16-25)30-31-33(29)23-24-13-7-5-8-14-24/h5-10,13-20H,3-4,11-12,21-23H2,1-2H3.
What are the key properties of 4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine?
4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine has a molecular weight of 454.62 g/mol, XLogP of 6.16, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylbutan-1-amine is sourced from PubChem (CID 162657832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).