5-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-(2-methylpropyl)-1,2,4-triazole

C12H21FN4 — CID 106640180

IUPAC5-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1ncnc1CC(F)C1CCCN1
InChIInChI=1S/C12H21FN4/c1-9(2)7-17-12(15-8-16-17)6-10(13)11-4-3-5-14-11/h8-11,14H,3-7H2,1-2H3
InChIKeyPQVSRDRNQAFAPE-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.57
Rot. Bonds5

About 5-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-(2-methylpropyl)-1,2,4-triazole

5-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-(2-methylpropyl)-1,2,4-triazole (PubChem CID 106640180) has the molecular formula C12H21FN4 and a molecular weight of 240.33 g/mol. Its IUPAC name is 5-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-(2-methylpropyl)-1,2,4-triazole
PubChem CID106640180
Molecular FormulaC12H21FN4
Molecular Weight240.33 g/mol
Exact Mass240.18
IUPAC Name5-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1ncnc1CC(F)C1CCCN1
InChIInChI=1S/C12H21FN4/c1-9(2)7-17-12(15-8-16-17)6-10(13)11-4-3-5-14-11/h8-11,14H,3-7H2,1-2H3
InChIKeyPQVSRDRNQAFAPE-UHFFFAOYSA-N
XLogP1.57
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 5-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-(2-methylpropyl)-1,2,4-triazole (CID 106640180) is 5-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 5-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 5-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1ncnc1CC(F)C1CCCN1.
What is the InChIKey of 5-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is PQVSRDRNQAFAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN4/c1-9(2)7-17-12(15-8-16-17)6-10(13)11-4-3-5-14-11/h8-11,14H,3-7H2,1-2H3.
What are the key properties of 5-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-(2-methylpropyl)-1,2,4-triazole?
5-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 240.33 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 106640180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).