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

C8H13FN4 — CID 171704112

IUPAC5-[(3-fluoropyrrolidin-1-yl)methyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1CN1CCC(F)C1
InChIInChI=1S/C8H13FN4/c1-12-8(10-6-11-12)5-13-3-2-7(9)4-13/h6-7H,2-5H2,1H3
InChIKeyYUQXCUVZSZWNQX-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.36
Rot. Bonds2

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

5-[(3-fluoropyrrolidin-1-yl)methyl]-1-methyl-1,2,4-triazole (PubChem CID 171704112) has the molecular formula C8H13FN4 and a molecular weight of 184.22 g/mol. Its IUPAC name is 5-[(3-fluoropyrrolidin-1-yl)methyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-fluoropyrrolidin-1-yl)methyl]-1-methyl-1,2,4-triazole
PubChem CID171704112
Molecular FormulaC8H13FN4
Molecular Weight184.22 g/mol
Exact Mass184.11
IUPAC Name5-[(3-fluoropyrrolidin-1-yl)methyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1CN1CCC(F)C1
InChIInChI=1S/C8H13FN4/c1-12-8(10-6-11-12)5-13-3-2-7(9)4-13/h6-7H,2-5H2,1H3
InChIKeyYUQXCUVZSZWNQX-UHFFFAOYSA-N
XLogP0.36
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoropyrrolidin-1-yl)methyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[(3-fluoropyrrolidin-1-yl)methyl]-1-methyl-1,2,4-triazole (CID 171704112) is 5-[(3-fluoropyrrolidin-1-yl)methyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[(3-fluoropyrrolidin-1-yl)methyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[(3-fluoropyrrolidin-1-yl)methyl]-1-methyl-1,2,4-triazole is Cn1ncnc1CN1CCC(F)C1.
What is the InChIKey of 5-[(3-fluoropyrrolidin-1-yl)methyl]-1-methyl-1,2,4-triazole?
The InChIKey is YUQXCUVZSZWNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN4/c1-12-8(10-6-11-12)5-13-3-2-7(9)4-13/h6-7H,2-5H2,1H3.
What are the key properties of 5-[(3-fluoropyrrolidin-1-yl)methyl]-1-methyl-1,2,4-triazole?
5-[(3-fluoropyrrolidin-1-yl)methyl]-1-methyl-1,2,4-triazole has a molecular weight of 184.22 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoropyrrolidin-1-yl)methyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 171704112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).