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

C7H11FN4 — CID 84653787

IUPAC1-[(3-fluoropyrrolidin-3-yl)methyl]-1,2,4-triazole
SMILESFC1(Cn2cncn2)CCNC1
InChIInChI=1S/C7H11FN4/c8-7(1-2-9-3-7)4-12-6-10-5-11-12/h5-6,9H,1-4H2
InChIKeyXFDJGSYFOKDFDG-UHFFFAOYSA-N
MW170.19 g/mol
LogP-0.02
Rot. Bonds2

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

1-[(3-fluoropyrrolidin-3-yl)methyl]-1,2,4-triazole (PubChem CID 84653787) has the molecular formula C7H11FN4 and a molecular weight of 170.19 g/mol. Its IUPAC name is 1-[(3-fluoropyrrolidin-3-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3-fluoropyrrolidin-3-yl)methyl]-1,2,4-triazole
PubChem CID84653787
Molecular FormulaC7H11FN4
Molecular Weight170.19 g/mol
Exact Mass170.10
IUPAC Name1-[(3-fluoropyrrolidin-3-yl)methyl]-1,2,4-triazole
SMILESFC1(Cn2cncn2)CCNC1
InChIInChI=1S/C7H11FN4/c8-7(1-2-9-3-7)4-12-6-10-5-11-12/h5-6,9H,1-4H2
InChIKeyXFDJGSYFOKDFDG-UHFFFAOYSA-N
XLogP-0.02
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoropyrrolidin-3-yl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[(3-fluoropyrrolidin-3-yl)methyl]-1,2,4-triazole (CID 84653787) is 1-[(3-fluoropyrrolidin-3-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(3-fluoropyrrolidin-3-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[(3-fluoropyrrolidin-3-yl)methyl]-1,2,4-triazole is FC1(Cn2cncn2)CCNC1.
What is the InChIKey of 1-[(3-fluoropyrrolidin-3-yl)methyl]-1,2,4-triazole?
The InChIKey is XFDJGSYFOKDFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FN4/c8-7(1-2-9-3-7)4-12-6-10-5-11-12/h5-6,9H,1-4H2.
What are the key properties of 1-[(3-fluoropyrrolidin-3-yl)methyl]-1,2,4-triazole?
1-[(3-fluoropyrrolidin-3-yl)methyl]-1,2,4-triazole has a molecular weight of 170.19 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoropyrrolidin-3-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 84653787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).