3-[1-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]triazol-4-yl]phenol

C21H24N4O — CID 56705519

IUPAC3-[1-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]triazol-4-yl]phenol
SMILESCc1ccccc1C1CCN(CCn2cc(-c3cccc(O)c3)nn2)C1
InChIInChI=1S/C21H24N4O/c1-16-5-2-3-8-20(16)18-9-10-24(14-18)11-12-25-15-21(22-23-25)17-6-4-7-19(26)13-17/h2-8,13,15,18,26H,9-12,14H2,1H3
InChIKeyGRIKNCHYOPMBIQ-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.45
Rot. Bonds5

About 3-[1-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]triazol-4-yl]phenol

3-[1-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]triazol-4-yl]phenol (PubChem CID 56705519) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[1-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]triazol-4-yl]phenol.

Molecular Properties

Compound Name3-[1-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]triazol-4-yl]phenol
PubChem CID56705519
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name3-[1-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]triazol-4-yl]phenol
SMILESCc1ccccc1C1CCN(CCn2cc(-c3cccc(O)c3)nn2)C1
InChIInChI=1S/C21H24N4O/c1-16-5-2-3-8-20(16)18-9-10-24(14-18)11-12-25-15-21(22-23-25)17-6-4-7-19(26)13-17/h2-8,13,15,18,26H,9-12,14H2,1H3
InChIKeyGRIKNCHYOPMBIQ-UHFFFAOYSA-N
XLogP3.45
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]triazol-4-yl]phenol?
The IUPAC name of 3-[1-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]triazol-4-yl]phenol (CID 56705519) is 3-[1-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]triazol-4-yl]phenol.
What is the SMILES notation for 3-[1-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]triazol-4-yl]phenol?
The canonical SMILES for 3-[1-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]triazol-4-yl]phenol is Cc1ccccc1C1CCN(CCn2cc(-c3cccc(O)c3)nn2)C1.
What is the InChIKey of 3-[1-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]triazol-4-yl]phenol?
The InChIKey is GRIKNCHYOPMBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-16-5-2-3-8-20(16)18-9-10-24(14-18)11-12-25-15-21(22-23-25)17-6-4-7-19(26)13-17/h2-8,13,15,18,26H,9-12,14H2,1H3.
What are the key properties of 3-[1-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]triazol-4-yl]phenol?
3-[1-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]triazol-4-yl]phenol has a molecular weight of 348.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]triazol-4-yl]phenol is sourced from PubChem (CID 56705519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).