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

C32H39ClN4O — CID 155559904

IUPAC2-[1-(2-chloro-4-pentylphenyl)-5-[4-(4-methoxyphenyl)phenyl]triazol-4-yl]-N,N-diethylethanamine
SMILESCCCCCc1ccc(-n2nnc(CCN(CC)CC)c2-c2ccc(-c3ccc(OC)cc3)cc2)c(Cl)c1
InChIInChI=1S/C32H39ClN4O/c1-5-8-9-10-24-11-20-31(29(33)23-24)37-32(30(34-35-37)21-22-36(6-2)7-3)27-14-12-25(13-15-27)26-16-18-28(38-4)19-17-26/h11-20,23H,5-10,21-22H2,1-4H3
InChIKeyKTVKCZOVLWSGEM-UHFFFAOYSA-N
MW531.14 g/mol
LogP7.88
Rot. Bonds13

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

2-[1-(2-chloro-4-pentylphenyl)-5-[4-(4-methoxyphenyl)phenyl]triazol-4-yl]-N,N-diethylethanamine (PubChem CID 155559904) has the molecular formula C32H39ClN4O and a molecular weight of 531.14 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-pentylphenyl)-5-[4-(4-methoxyphenyl)phenyl]triazol-4-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[1-(2-chloro-4-pentylphenyl)-5-[4-(4-methoxyphenyl)phenyl]triazol-4-yl]-N,N-diethylethanamine
PubChem CID155559904
Molecular FormulaC32H39ClN4O
Molecular Weight531.14 g/mol
Exact Mass530.28
IUPAC Name2-[1-(2-chloro-4-pentylphenyl)-5-[4-(4-methoxyphenyl)phenyl]triazol-4-yl]-N,N-diethylethanamine
SMILESCCCCCc1ccc(-n2nnc(CCN(CC)CC)c2-c2ccc(-c3ccc(OC)cc3)cc2)c(Cl)c1
InChIInChI=1S/C32H39ClN4O/c1-5-8-9-10-24-11-20-31(29(33)23-24)37-32(30(34-35-37)21-22-36(6-2)7-3)27-14-12-25(13-15-27)26-16-18-28(38-4)19-17-26/h11-20,23H,5-10,21-22H2,1-4H3
InChIKeyKTVKCZOVLWSGEM-UHFFFAOYSA-N
XLogP7.88
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.14
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-(2-chloro-4-pentylphenyl)-5-[4-(4-methoxyphenyl)phenyl]triazol-4-yl]-N,N-diethylethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4-pentylphenyl)-5-[4-(4-methoxyphenyl)phenyl]triazol-4-yl]-N,N-diethylethanamine?
The IUPAC name of 2-[1-(2-chloro-4-pentylphenyl)-5-[4-(4-methoxyphenyl)phenyl]triazol-4-yl]-N,N-diethylethanamine (CID 155559904) is 2-[1-(2-chloro-4-pentylphenyl)-5-[4-(4-methoxyphenyl)phenyl]triazol-4-yl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[1-(2-chloro-4-pentylphenyl)-5-[4-(4-methoxyphenyl)phenyl]triazol-4-yl]-N,N-diethylethanamine?
The canonical SMILES for 2-[1-(2-chloro-4-pentylphenyl)-5-[4-(4-methoxyphenyl)phenyl]triazol-4-yl]-N,N-diethylethanamine is CCCCCc1ccc(-n2nnc(CCN(CC)CC)c2-c2ccc(-c3ccc(OC)cc3)cc2)c(Cl)c1.
What is the InChIKey of 2-[1-(2-chloro-4-pentylphenyl)-5-[4-(4-methoxyphenyl)phenyl]triazol-4-yl]-N,N-diethylethanamine?
The InChIKey is KTVKCZOVLWSGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O/c1-5-8-9-10-24-11-20-31(29(33)23-24)37-32(30(34-35-37)21-22-36(6-2)7-3)27-14-12-25(13-15-27)26-16-18-28(38-4)19-17-26/h11-20,23H,5-10,21-22H2,1-4H3.
What are the key properties of 2-[1-(2-chloro-4-pentylphenyl)-5-[4-(4-methoxyphenyl)phenyl]triazol-4-yl]-N,N-diethylethanamine?
2-[1-(2-chloro-4-pentylphenyl)-5-[4-(4-methoxyphenyl)phenyl]triazol-4-yl]-N,N-diethylethanamine has a molecular weight of 531.14 g/mol, XLogP of 7.88, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4-pentylphenyl)-5-[4-(4-methoxyphenyl)phenyl]triazol-4-yl]-N,N-diethylethanamine is sourced from PubChem (CID 155559904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).