4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole

C30H34N4O3 — CID 162657205

IUPAC4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole
SMILESCOc1ccc(Cn2nnc(-c3ccc(OC)cc3)c2-c2ccc(OCCCN3CCCC3)cc2)cc1
InChIInChI=1S/C30H34N4O3/c1-35-26-12-6-23(7-13-26)22-34-30(29(31-32-34)24-8-14-27(36-2)15-9-24)25-10-16-28(17-11-25)37-21-5-20-33-18-3-4-19-33/h6-17H,3-5,18-22H2,1-2H3
InChIKeyUHMBHSQDYRXGOB-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.54
Rot. Bonds11

About 4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole

4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole (PubChem CID 162657205) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole
PubChem CID162657205
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole
SMILESCOc1ccc(Cn2nnc(-c3ccc(OC)cc3)c2-c2ccc(OCCCN3CCCC3)cc2)cc1
InChIInChI=1S/C30H34N4O3/c1-35-26-12-6-23(7-13-26)22-34-30(29(31-32-34)24-8-14-27(36-2)15-9-24)25-10-16-28(17-11-25)37-21-5-20-33-18-3-4-19-33/h6-17H,3-5,18-22H2,1-2H3
InChIKeyUHMBHSQDYRXGOB-UHFFFAOYSA-N
XLogP5.54
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole
CID 16745954
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
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
1-Benzyl-4-phenyl-5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]triazole
CID 162655471

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole?
The IUPAC name of 4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole (CID 162657205) is 4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole?
The canonical SMILES for 4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole is COc1ccc(Cn2nnc(-c3ccc(OC)cc3)c2-c2ccc(OCCCN3CCCC3)cc2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole?
The InChIKey is UHMBHSQDYRXGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-35-26-12-6-23(7-13-26)22-34-30(29(31-32-34)24-8-14-27(36-2)15-9-24)25-10-16-28(17-11-25)37-21-5-20-33-18-3-4-19-33/h6-17H,3-5,18-22H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole?
4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole has a molecular weight of 498.63 g/mol, XLogP of 5.54, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole is sourced from PubChem (CID 162657205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).