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

C8H14FN3O — CID 126953624

IUPAC4-tert-butyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(CF)n(C(C)(C)C)c1=O
InChIInChI=1S/C8H14FN3O/c1-8(2,3)12-6(5-9)10-11(4)7(12)13/h5H2,1-4H3
InChIKeyISTHJXAAOUXQFS-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.81
Rot. Bonds1

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

4-tert-butyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 126953624) has the molecular formula C8H14FN3O and a molecular weight of 187.22 g/mol. Its IUPAC name is 4-tert-butyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-tert-butyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID126953624
Molecular FormulaC8H14FN3O
Molecular Weight187.22 g/mol
Exact Mass187.11
IUPAC Name4-tert-butyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(CF)n(C(C)(C)C)c1=O
InChIInChI=1S/C8H14FN3O/c1-8(2,3)12-6(5-9)10-11(4)7(12)13/h5H2,1-4H3
InChIKeyISTHJXAAOUXQFS-UHFFFAOYSA-N
XLogP0.81
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 89276568
5-(Fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642226
4-Ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154993212
2-Tert-butyl-4-ethyl-5-(fluoromethyl)-1,2,4-triazol-3-one
CID 164708132
2-Tert-butyl-5-(fluoromethyl)-4-propyl-1,2,4-triazol-3-one
CID 164708138
4-(2,2-Difluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 167053589
2-Tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 167416150
5-(Difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178108865
4-Butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 178109489
2-Tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one
CID 91660395
3-(fluoromethyl)-1-methyl-4-(2-methylpropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953642
4-(2-Fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 127000247

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-tert-butyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one (CID 126953624) is 4-tert-butyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-tert-butyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-tert-butyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one is Cn1nc(CF)n(C(C)(C)C)c1=O.
What is the InChIKey of 4-tert-butyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is ISTHJXAAOUXQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FN3O/c1-8(2,3)12-6(5-9)10-11(4)7(12)13/h5H2,1-4H3.
What are the key properties of 4-tert-butyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one?
4-tert-butyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 187.22 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).