N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine

C32H40N4O — CID 155566846

IUPACN,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine
SMILESCCCCCc1ccc(-n2nnc(CCN(CC)CC)c2-c2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C32H40N4O/c1-5-8-9-10-25-11-19-29(20-12-25)36-32(31(33-34-36)23-24-35(6-2)7-3)28-15-13-26(14-16-28)27-17-21-30(37-4)22-18-27/h11-22H,5-10,23-24H2,1-4H3
InChIKeyVQAQJZPUTFGKGL-UHFFFAOYSA-N
MW496.70 g/mol
LogP7.23
Rot. Bonds13

About N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine

N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine (PubChem CID 155566846) has the molecular formula C32H40N4O and a molecular weight of 496.70 g/mol. Its IUPAC name is N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine
PubChem CID155566846
Molecular FormulaC32H40N4O
Molecular Weight496.70 g/mol
Exact Mass496.32
IUPAC NameN,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine
SMILESCCCCCc1ccc(-n2nnc(CCN(CC)CC)c2-c2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C32H40N4O/c1-5-8-9-10-25-11-19-29(20-12-25)36-32(31(33-34-36)23-24-35(6-2)7-3)28-15-13-26(14-16-28)27-17-21-30(37-4)22-18-27/h11-22H,5-10,23-24H2,1-4H3
InChIKeyVQAQJZPUTFGKGL-UHFFFAOYSA-N
XLogP7.23
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 57.23
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

2-Methoxy-5-[4-[[4-(4-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine
CID 155520839
5-(4-Methoxyphenyl)-1,3-diphenyl-1H-pyrazole
CID 14532339
1-(2-Methoxyphenyl)-4-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]piperazine
CID 122180612
2-Methoxy-5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]pyridine
CID 155534355
2-[1-(2-chloro-4-pentylphenyl)-5-[4-(4-methoxyphenyl)phenyl]triazol-4-yl]-N,N-diethylethanamine
CID 155559904
4-[1-(4-Methoxyphenyl)-5-methyltriazol-4-yl]aniline
CID 118737673
1-(2'-Ethoxy-4'-fluoro-[1,1'-biphenyl]-4-yl)-4-phenyl-1H-1,2,3-triazole
CID 139049238
5-(4-methoxybenzyl)-8-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine
CID 51360928
5-isobutyl-8-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine
CID 51360933
4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-(4-methoxyphenyl)pyridazin-3-yl]ethenyl]-N,N-dimethylaniline
CID 71461086
4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-methoxyphenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline
CID 127031957
1-[2-(4-methoxyphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 145981163

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine?
The IUPAC name of N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine (CID 155566846) is N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine?
The canonical SMILES for N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine is CCCCCc1ccc(-n2nnc(CCN(CC)CC)c2-c2ccc(-c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine?
The InChIKey is VQAQJZPUTFGKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O/c1-5-8-9-10-25-11-19-29(20-12-25)36-32(31(33-34-36)23-24-35(6-2)7-3)28-15-13-26(14-16-28)27-17-21-30(37-4)22-18-27/h11-22H,5-10,23-24H2,1-4H3.
What are the key properties of N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine?
N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine has a molecular weight of 496.70 g/mol, XLogP of 7.23, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 155566846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).