3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole

C19H19FN4O — CID 164639812

IUPAC3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole
SMILESCn1c(-c2ccccc2)nnc1N1CC[C@H](Oc2cccc(F)c2)C1
InChIInChI=1S/C19H19FN4O/c1-23-18(14-6-3-2-4-7-14)21-22-19(23)24-11-10-17(13-24)25-16-9-5-8-15(20)12-16/h2-9,12,17H,10-11,13H2,1H3/t17-/m0/s1
InChIKeyOLUWJTVWQFUUPI-KRWDZBQOSA-N
MW338.39 g/mol
LogP3.28
Rot. Bonds4

About 3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole

3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole (PubChem CID 164639812) has the molecular formula C19H19FN4O and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole
PubChem CID164639812
Molecular FormulaC19H19FN4O
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC Name3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole
SMILESCn1c(-c2ccccc2)nnc1N1CC[C@H](Oc2cccc(F)c2)C1
InChIInChI=1S/C19H19FN4O/c1-23-18(14-6-3-2-4-7-14)21-22-19(23)24-11-10-17(13-24)25-16-9-5-8-15(20)12-16/h2-9,12,17H,10-11,13H2,1H3/t17-/m0/s1
InChIKeyOLUWJTVWQFUUPI-KRWDZBQOSA-N
XLogP3.28
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole (CID 164639812) is 3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole is Cn1c(-c2ccccc2)nnc1N1CC[C@H](Oc2cccc(F)c2)C1.
What is the InChIKey of 3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole?
The InChIKey is OLUWJTVWQFUUPI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19FN4O/c1-23-18(14-6-3-2-4-7-14)21-22-19(23)24-11-10-17(13-24)25-16-9-5-8-15(20)12-16/h2-9,12,17H,10-11,13H2,1H3/t17-/m0/s1.
What are the key properties of 3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole?
3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole has a molecular weight of 338.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 164639812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).