5-[(3-fluoropyrrolidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole

C10H17FN4 — CID 112564405

IUPAC5-[(3-fluoropyrrolidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC1(F)CCNC1
InChIInChI=1S/C10H17FN4/c1-8(2)15-9(13-7-14-15)5-10(11)3-4-12-6-10/h7-8,12H,3-6H2,1-2H3
InChIKeyIRMNDFSPFROSDH-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.10
Rot. Bonds3

About 5-[(3-fluoropyrrolidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole

5-[(3-fluoropyrrolidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 112564405) has the molecular formula C10H17FN4 and a molecular weight of 212.27 g/mol. Its IUPAC name is 5-[(3-fluoropyrrolidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-fluoropyrrolidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID112564405
Molecular FormulaC10H17FN4
Molecular Weight212.27 g/mol
Exact Mass212.14
IUPAC Name5-[(3-fluoropyrrolidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC1(F)CCNC1
InChIInChI=1S/C10H17FN4/c1-8(2)15-9(13-7-14-15)5-10(11)3-4-12-6-10/h7-8,12H,3-6H2,1-2H3
InChIKeyIRMNDFSPFROSDH-UHFFFAOYSA-N
XLogP1.10
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoropyrrolidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[(3-fluoropyrrolidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole (CID 112564405) is 5-[(3-fluoropyrrolidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[(3-fluoropyrrolidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[(3-fluoropyrrolidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole is CC(C)n1ncnc1CC1(F)CCNC1.
What is the InChIKey of 5-[(3-fluoropyrrolidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is IRMNDFSPFROSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FN4/c1-8(2)15-9(13-7-14-15)5-10(11)3-4-12-6-10/h7-8,12H,3-6H2,1-2H3.
What are the key properties of 5-[(3-fluoropyrrolidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole?
5-[(3-fluoropyrrolidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 212.27 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoropyrrolidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 112564405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).