2-[5-[1-(3,4-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide

C16H19F3N4O2 — CID 131924016

IUPAC2-[5-[1-(3,4-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
SMILESCc1ccc(OC(C)c2nc(CC(N)=O)nn2CC(F)(F)F)cc1C
InChIInChI=1S/C16H19F3N4O2/c1-9-4-5-12(6-10(9)2)25-11(3)15-21-14(7-13(20)24)22-23(15)8-16(17,18)19/h4-6,11H,7-8H2,1-3H3,(H2,20,24)
InChIKeyKSDQMQDLWUWRFA-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.63
Rot. Bonds6

About 2-[5-[1-(3,4-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide

2-[5-[1-(3,4-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 131924016) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-[5-[1-(3,4-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-[1-(3,4-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID131924016
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Name2-[5-[1-(3,4-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
SMILESCc1ccc(OC(C)c2nc(CC(N)=O)nn2CC(F)(F)F)cc1C
InChIInChI=1S/C16H19F3N4O2/c1-9-4-5-12(6-10(9)2)25-11(3)15-21-14(7-13(20)24)22-23(15)8-16(17,18)19/h4-6,11H,7-8H2,1-3H3,(H2,20,24)
InChIKeyKSDQMQDLWUWRFA-UHFFFAOYSA-N
XLogP2.63
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(3,4-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-[1-(3,4-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide (CID 131924016) is 2-[5-[1-(3,4-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-[1-(3,4-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-[1-(3,4-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide is Cc1ccc(OC(C)c2nc(CC(N)=O)nn2CC(F)(F)F)cc1C.
What is the InChIKey of 2-[5-[1-(3,4-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is KSDQMQDLWUWRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-9-4-5-12(6-10(9)2)25-11(3)15-21-14(7-13(20)24)22-23(15)8-16(17,18)19/h4-6,11H,7-8H2,1-3H3,(H2,20,24).
What are the key properties of 2-[5-[1-(3,4-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
2-[5-[1-(3,4-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 356.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(3,4-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 131924016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).