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

C11H20FN3O — CID 164994312

IUPAC4-butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one
SMILESCCCCn1c(CF)nn(C(C)(C)C)c1=O
InChIInChI=1S/C11H20FN3O/c1-5-6-7-14-9(8-12)13-15(10(14)16)11(2,3)4/h5-8H2,1-4H3
InChIKeyRLNAZOXORXRTGY-UHFFFAOYSA-N
MW229.30 g/mol
LogP2.07
Rot. Bonds4

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

4-butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one (PubChem CID 164994312) has the molecular formula C11H20FN3O and a molecular weight of 229.30 g/mol. Its IUPAC name is 4-butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one
PubChem CID164994312
Molecular FormulaC11H20FN3O
Molecular Weight229.30 g/mol
Exact Mass229.16
IUPAC Name4-butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one
SMILESCCCCn1c(CF)nn(C(C)(C)C)c1=O
InChIInChI=1S/C11H20FN3O/c1-5-6-7-14-9(8-12)13-15(10(14)16)11(2,3)4/h5-8H2,1-4H3
InChIKeyRLNAZOXORXRTGY-UHFFFAOYSA-N
XLogP2.07
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-Diethyl-2-propyl-1,2,4-triazol-3-one
CID 154699959
1-(cyclopropylmethyl)-3-methyl-4-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953692
4-Butyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798642
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
2-(2,2-Difluoroethyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773895
4,5-Di(propan-2-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 176773930
4-Butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 178109489

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one (CID 164994312) is 4-butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one is CCCCn1c(CF)nn(C(C)(C)C)c1=O.
What is the InChIKey of 4-butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is RLNAZOXORXRTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FN3O/c1-5-6-7-14-9(8-12)13-15(10(14)16)11(2,3)4/h5-8H2,1-4H3.
What are the key properties of 4-butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one?
4-butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 229.30 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 164994312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).