3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole

C15H19FN4 — CID 124756604

IUPAC3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole
SMILESCCc1n[nH]c(CN2CCC[C@@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C15H19FN4/c1-2-14-17-15(19-18-14)10-20-9-3-4-13(20)11-5-7-12(16)8-6-11/h5-8,13H,2-4,9-10H2,1H3,(H,17,18,19)/t13-/m1/s1
InChIKeyTZEBIONGGLYNHF-CYBMUJFWSA-N
MW274.34 g/mol
LogP2.84
Rot. Bonds4

About 3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole

3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole (PubChem CID 124756604) has the molecular formula C15H19FN4 and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole
PubChem CID124756604
Molecular FormulaC15H19FN4
Molecular Weight274.34 g/mol
Exact Mass274.16
IUPAC Name3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole
SMILESCCc1n[nH]c(CN2CCC[C@@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C15H19FN4/c1-2-14-17-15(19-18-14)10-20-9-3-4-13(20)11-5-7-12(16)8-6-11/h5-8,13H,2-4,9-10H2,1H3,(H,17,18,19)/t13-/m1/s1
InChIKeyTZEBIONGGLYNHF-CYBMUJFWSA-N
XLogP2.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole?
The IUPAC name of 3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole (CID 124756604) is 3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole is CCc1n[nH]c(CN2CCC[C@@H]2c2ccc(F)cc2)n1.
What is the InChIKey of 3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole?
The InChIKey is TZEBIONGGLYNHF-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19FN4/c1-2-14-17-15(19-18-14)10-20-9-3-4-13(20)11-5-7-12(16)8-6-11/h5-8,13H,2-4,9-10H2,1H3,(H,17,18,19)/t13-/m1/s1.
What are the key properties of 3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole?
3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole has a molecular weight of 274.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 124756604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).