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

C28H30N4O — CID 162646474

IUPAC1-benzyl-4-phenyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole
SMILESc1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCCN3CCCC3)cc2)cc1
InChIInChI=1S/C28H30N4O/c1-3-10-23(11-4-1)22-32-28(27(29-30-32)24-12-5-2-6-13-24)25-14-16-26(17-15-25)33-21-9-20-31-18-7-8-19-31/h1-6,10-17H,7-9,18-22H2
InChIKeyMCORUISFYVRPBF-UHFFFAOYSA-N
MW438.58 g/mol
LogP5.53
Rot. Bonds9

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

1-benzyl-4-phenyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole (PubChem CID 162646474) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is 1-benzyl-4-phenyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-phenyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole
PubChem CID162646474
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name1-benzyl-4-phenyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole
SMILESc1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCCN3CCCC3)cc2)cc1
InChIInChI=1S/C28H30N4O/c1-3-10-23(11-4-1)22-32-28(27(29-30-32)24-12-5-2-6-13-24)25-14-16-26(17-15-25)33-21-9-20-31-18-7-8-19-31/h1-6,10-17H,7-9,18-22H2
InChIKeyMCORUISFYVRPBF-UHFFFAOYSA-N
XLogP5.53
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.53
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-(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
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-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole?
The IUPAC name of 1-benzyl-4-phenyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole (CID 162646474) is 1-benzyl-4-phenyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole.
What is the SMILES notation for 1-benzyl-4-phenyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole?
The canonical SMILES for 1-benzyl-4-phenyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole is c1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCCN3CCCC3)cc2)cc1.
What is the InChIKey of 1-benzyl-4-phenyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole?
The InChIKey is MCORUISFYVRPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-3-10-23(11-4-1)22-32-28(27(29-30-32)24-12-5-2-6-13-24)25-14-16-26(17-15-25)33-21-9-20-31-18-7-8-19-31/h1-6,10-17H,7-9,18-22H2.
What are the key properties of 1-benzyl-4-phenyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole?
1-benzyl-4-phenyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole has a molecular weight of 438.58 g/mol, XLogP of 5.53, 9 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-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole is sourced from PubChem (CID 162646474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).