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

C9H15FN4 — CID 171701620

IUPAC3-[(3-fluoropyrrolidin-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CN2CCC(F)C2)n1C
InChIInChI=1S/C9H15FN4/c1-7-11-12-9(13(7)2)6-14-4-3-8(10)5-14/h8H,3-6H2,1-2H3
InChIKeySUSBMZJDJZFXFC-UHFFFAOYSA-N
MW198.24 g/mol
LogP0.67
Rot. Bonds2

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

3-[(3-fluoropyrrolidin-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 171701620) has the molecular formula C9H15FN4 and a molecular weight of 198.24 g/mol. Its IUPAC name is 3-[(3-fluoropyrrolidin-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-fluoropyrrolidin-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID171701620
Molecular FormulaC9H15FN4
Molecular Weight198.24 g/mol
Exact Mass198.13
IUPAC Name3-[(3-fluoropyrrolidin-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CN2CCC(F)C2)n1C
InChIInChI=1S/C9H15FN4/c1-7-11-12-9(13(7)2)6-14-4-3-8(10)5-14/h8H,3-6H2,1-2H3
InChIKeySUSBMZJDJZFXFC-UHFFFAOYSA-N
XLogP0.67
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoropyrrolidin-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(3-fluoropyrrolidin-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole (CID 171701620) is 3-[(3-fluoropyrrolidin-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-fluoropyrrolidin-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-fluoropyrrolidin-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(CN2CCC(F)C2)n1C.
What is the InChIKey of 3-[(3-fluoropyrrolidin-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is SUSBMZJDJZFXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN4/c1-7-11-12-9(13(7)2)6-14-4-3-8(10)5-14/h8H,3-6H2,1-2H3.
What are the key properties of 3-[(3-fluoropyrrolidin-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole?
3-[(3-fluoropyrrolidin-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 198.24 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoropyrrolidin-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 171701620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).