2-tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one

C10H18FN3O — CID 91660395

IUPAC2-tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)(C)C)c(=O)n1CCCF
InChIInChI=1S/C10H18FN3O/c1-8-12-14(10(2,3)4)9(15)13(8)7-5-6-11/h5-7H2,1-4H3
InChIKeyMUODPBCAIVFVTP-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.47
Rot. Bonds3

About 2-tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one

2-tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 91660395) has the molecular formula C10H18FN3O and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID91660395
Molecular FormulaC10H18FN3O
Molecular Weight215.27 g/mol
Exact Mass215.14
IUPAC Name2-tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)(C)C)c(=O)n1CCCF
InChIInChI=1S/C10H18FN3O/c1-8-12-14(10(2,3)4)9(15)13(8)7-5-6-11/h5-7H2,1-4H3
InChIKeyMUODPBCAIVFVTP-UHFFFAOYSA-N
XLogP1.47
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one (CID 91660395) is 2-tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(C(C)(C)C)c(=O)n1CCCF.
What is the InChIKey of 2-tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is MUODPBCAIVFVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FN3O/c1-8-12-14(10(2,3)4)9(15)13(8)7-5-6-11/h5-7H2,1-4H3.
What are the key properties of 2-tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one?
2-tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 215.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 91660395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).