5-(fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one

C9H16FN3O — CID 154642226

IUPAC5-(fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(CF)nn(C(C)C)c1=O
InChIInChI=1S/C9H16FN3O/c1-4-5-12-8(6-10)11-13(7(2)3)9(12)14/h7H,4-6H2,1-3H3
InChIKeyFWRGDVNWDRMULZ-UHFFFAOYSA-N
MW201.24 g/mol
LogP1.51
Rot. Bonds4

About 5-(fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one

5-(fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one (PubChem CID 154642226) has the molecular formula C9H16FN3O and a molecular weight of 201.24 g/mol. Its IUPAC name is 5-(fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
PubChem CID154642226
Molecular FormulaC9H16FN3O
Molecular Weight201.24 g/mol
Exact Mass201.13
IUPAC Name5-(fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(CF)nn(C(C)C)c1=O
InChIInChI=1S/C9H16FN3O/c1-4-5-12-8(6-10)11-13(7(2)3)9(12)14/h7H,4-6H2,1-3H3
InChIKeyFWRGDVNWDRMULZ-UHFFFAOYSA-N
XLogP1.51
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one (CID 154642226) is 5-(fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one is CCCn1c(CF)nn(C(C)C)c1=O.
What is the InChIKey of 5-(fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one?
The InChIKey is FWRGDVNWDRMULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3O/c1-4-5-12-8(6-10)11-13(7(2)3)9(12)14/h7H,4-6H2,1-3H3.
What are the key properties of 5-(fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one?
5-(fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one has a molecular weight of 201.24 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 154642226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).