3-[(2-tert-butyl-4-chloro-5-fluorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one

C14H17ClFN3O2 — CID 126651079

IUPAC3-[(2-tert-butyl-4-chloro-5-fluorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(COc2cc(F)c(Cl)cc2C(C)(C)C)n[nH]c1=O
InChIInChI=1S/C14H17ClFN3O2/c1-14(2,3)8-5-9(15)10(16)6-11(8)21-7-12-17-18-13(20)19(12)4/h5-6H,7H2,1-4H3,(H,18,20)
InChIKeyDBWAYLSZVMGRMC-UHFFFAOYSA-N
MW313.76 g/mol
LogP2.78
Rot. Bonds3

About 3-[(2-tert-butyl-4-chloro-5-fluorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(2-tert-butyl-4-chloro-5-fluorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 126651079) has the molecular formula C14H17ClFN3O2 and a molecular weight of 313.76 g/mol. Its IUPAC name is 3-[(2-tert-butyl-4-chloro-5-fluorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-tert-butyl-4-chloro-5-fluorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID126651079
Molecular FormulaC14H17ClFN3O2
Molecular Weight313.76 g/mol
Exact Mass313.10
IUPAC Name3-[(2-tert-butyl-4-chloro-5-fluorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(COc2cc(F)c(Cl)cc2C(C)(C)C)n[nH]c1=O
InChIInChI=1S/C14H17ClFN3O2/c1-14(2,3)8-5-9(15)10(16)6-11(8)21-7-12-17-18-13(20)19(12)4/h5-6H,7H2,1-4H3,(H,18,20)
InChIKeyDBWAYLSZVMGRMC-UHFFFAOYSA-N
XLogP2.78
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2-tert-butyl-4-chloro-5-fluorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-4-chloro-5-fluorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-tert-butyl-4-chloro-5-fluorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 126651079) is 3-[(2-tert-butyl-4-chloro-5-fluorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-tert-butyl-4-chloro-5-fluorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-tert-butyl-4-chloro-5-fluorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(COc2cc(F)c(Cl)cc2C(C)(C)C)n[nH]c1=O.
What is the InChIKey of 3-[(2-tert-butyl-4-chloro-5-fluorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is DBWAYLSZVMGRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O2/c1-14(2,3)8-5-9(15)10(16)6-11(8)21-7-12-17-18-13(20)19(12)4/h5-6H,7H2,1-4H3,(H,18,20).
What are the key properties of 3-[(2-tert-butyl-4-chloro-5-fluorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(2-tert-butyl-4-chloro-5-fluorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 313.76 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-4-chloro-5-fluorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126651079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).