2-(3-fluoropropyl)-4-methyl-1,2,4-triazol-3-one

C6H10FN3O — CID 115774477

IUPAC2-(3-fluoropropyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CCCF)c1=O
InChIInChI=1S/C6H10FN3O/c1-9-5-8-10(6(9)11)4-2-3-7/h5H,2-4H2,1H3
InChIKeyHOBZVWVHKCMPMR-UHFFFAOYSA-N
MW159.16 g/mol
LogP-0.06
Rot. Bonds3

About 2-(3-fluoropropyl)-4-methyl-1,2,4-triazol-3-one

2-(3-fluoropropyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 115774477) has the molecular formula C6H10FN3O and a molecular weight of 159.16 g/mol. Its IUPAC name is 2-(3-fluoropropyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3-fluoropropyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID115774477
Molecular FormulaC6H10FN3O
Molecular Weight159.16 g/mol
Exact Mass159.08
IUPAC Name2-(3-fluoropropyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CCCF)c1=O
InChIInChI=1S/C6H10FN3O/c1-9-5-8-10(6(9)11)4-2-3-7/h5H,2-4H2,1H3
InChIKeyHOBZVWVHKCMPMR-UHFFFAOYSA-N
XLogP-0.06
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.16
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(3-fluoropropyl)-4-methyl-1,2,4-triazol-3-one (CID 115774477) is 2-(3-fluoropropyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3-fluoropropyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3-fluoropropyl)-4-methyl-1,2,4-triazol-3-one is Cn1cnn(CCCF)c1=O.
What is the InChIKey of 2-(3-fluoropropyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is HOBZVWVHKCMPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FN3O/c1-9-5-8-10(6(9)11)4-2-3-7/h5H,2-4H2,1H3.
What are the key properties of 2-(3-fluoropropyl)-4-methyl-1,2,4-triazol-3-one?
2-(3-fluoropropyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 159.16 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 115774477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).