N-[3-(2-chloro-4-fluorophenoxy)prop-1-en-2-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine

C13H11ClF4N4O — CID 166940159

IUPACN-[3-(2-chloro-4-fluorophenoxy)prop-1-en-2-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESC=C(COc1ccc(F)cc1Cl)Nc1nc(C(F)(F)F)nn1C
InChIInChI=1S/C13H11ClF4N4O/c1-7(6-23-10-4-3-8(15)5-9(10)14)19-12-20-11(13(16,17)18)21-22(12)2/h3-5H,1,6H2,2H3,(H,19,20,21)
InChIKeyLHBIRZIMALVQJT-UHFFFAOYSA-N
MW350.70 g/mol
LogP3.63
Rot. Bonds5

About N-[3-(2-chloro-4-fluorophenoxy)prop-1-en-2-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine

N-[3-(2-chloro-4-fluorophenoxy)prop-1-en-2-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine (PubChem CID 166940159) has the molecular formula C13H11ClF4N4O and a molecular weight of 350.70 g/mol. Its IUPAC name is N-[3-(2-chloro-4-fluorophenoxy)prop-1-en-2-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[3-(2-chloro-4-fluorophenoxy)prop-1-en-2-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine
PubChem CID166940159
Molecular FormulaC13H11ClF4N4O
Molecular Weight350.70 g/mol
Exact Mass350.06
IUPAC NameN-[3-(2-chloro-4-fluorophenoxy)prop-1-en-2-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESC=C(COc1ccc(F)cc1Cl)Nc1nc(C(F)(F)F)nn1C
InChIInChI=1S/C13H11ClF4N4O/c1-7(6-23-10-4-3-8(15)5-9(10)14)19-12-20-11(13(16,17)18)21-22(12)2/h3-5H,1,6H2,2H3,(H,19,20,21)
InChIKeyLHBIRZIMALVQJT-UHFFFAOYSA-N
XLogP3.63
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.70
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]acetamide
CID 43051698
2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 75439736
2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
CID 166204433
2-(2-chloro-4-fluorophenoxy)-N-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 166939876
2-(2-chloro-4-fluorophenoxy)-N-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide
CID 166939879
2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 166939882
2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide
CID 166940154
2-(2-chloro-4-fluorophenoxy)-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide
CID 166940182
2-(2-chlorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 36579713
2-(2-chloro-4-fluorophenoxy)-N-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)propanamide
CID 72015923
1-[2-(2-Chloro-4-fluorophenoxy)ethyl]-5-methyltetrazole
CID 75439501
(2R)-2-(2-chloro-4-fluorophenoxy)-N-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)propanamide
CID 96534466

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-4-fluorophenoxy)prop-1-en-2-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The IUPAC name of N-[3-(2-chloro-4-fluorophenoxy)prop-1-en-2-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine (CID 166940159) is N-[3-(2-chloro-4-fluorophenoxy)prop-1-en-2-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[3-(2-chloro-4-fluorophenoxy)prop-1-en-2-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for N-[3-(2-chloro-4-fluorophenoxy)prop-1-en-2-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine is C=C(COc1ccc(F)cc1Cl)Nc1nc(C(F)(F)F)nn1C.
What is the InChIKey of N-[3-(2-chloro-4-fluorophenoxy)prop-1-en-2-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The InChIKey is LHBIRZIMALVQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF4N4O/c1-7(6-23-10-4-3-8(15)5-9(10)14)19-12-20-11(13(16,17)18)21-22(12)2/h3-5H,1,6H2,2H3,(H,19,20,21).
What are the key properties of N-[3-(2-chloro-4-fluorophenoxy)prop-1-en-2-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
N-[3-(2-chloro-4-fluorophenoxy)prop-1-en-2-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine has a molecular weight of 350.70 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-4-fluorophenoxy)prop-1-en-2-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 166940159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).