3-(4-methoxypyrrolidin-2-yl)-4-phenyl-1,2,4-triazole

C13H16N4O — CID 62711957

IUPAC3-(4-methoxypyrrolidin-2-yl)-4-phenyl-1,2,4-triazole
SMILESCOC1CNC(c2nncn2-c2ccccc2)C1
InChIInChI=1S/C13H16N4O/c1-18-11-7-12(14-8-11)13-16-15-9-17(13)10-5-3-2-4-6-10/h2-6,9,11-12,14H,7-8H2,1H3
InChIKeyKAUFLLLFNMIHBS-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.32
Rot. Bonds3

About 3-(4-methoxypyrrolidin-2-yl)-4-phenyl-1,2,4-triazole

3-(4-methoxypyrrolidin-2-yl)-4-phenyl-1,2,4-triazole (PubChem CID 62711957) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-(4-methoxypyrrolidin-2-yl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methoxypyrrolidin-2-yl)-4-phenyl-1,2,4-triazole
PubChem CID62711957
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-(4-methoxypyrrolidin-2-yl)-4-phenyl-1,2,4-triazole
SMILESCOC1CNC(c2nncn2-c2ccccc2)C1
InChIInChI=1S/C13H16N4O/c1-18-11-7-12(14-8-11)13-16-15-9-17(13)10-5-3-2-4-6-10/h2-6,9,11-12,14H,7-8H2,1H3
InChIKeyKAUFLLLFNMIHBS-UHFFFAOYSA-N
XLogP1.32
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxypyrrolidin-2-yl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(4-methoxypyrrolidin-2-yl)-4-phenyl-1,2,4-triazole (CID 62711957) is 3-(4-methoxypyrrolidin-2-yl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-methoxypyrrolidin-2-yl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(4-methoxypyrrolidin-2-yl)-4-phenyl-1,2,4-triazole is COC1CNC(c2nncn2-c2ccccc2)C1.
What is the InChIKey of 3-(4-methoxypyrrolidin-2-yl)-4-phenyl-1,2,4-triazole?
The InChIKey is KAUFLLLFNMIHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-18-11-7-12(14-8-11)13-16-15-9-17(13)10-5-3-2-4-6-10/h2-6,9,11-12,14H,7-8H2,1H3.
What are the key properties of 3-(4-methoxypyrrolidin-2-yl)-4-phenyl-1,2,4-triazole?
3-(4-methoxypyrrolidin-2-yl)-4-phenyl-1,2,4-triazole has a molecular weight of 244.30 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxypyrrolidin-2-yl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 62711957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).