2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C14H14ClF3N4O2S — CID 2536757

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCC(F)(F)F
InChIInChI=1S/C14H14ClF3N4O2S/c1-22-11(6-24-10-4-2-9(15)3-5-10)20-21-13(22)25-7-12(23)19-8-14(16,17)18/h2-5H,6-8H2,1H3,(H,19,23)
InChIKeyAIMFVRVHHGYUIJ-UHFFFAOYSA-N
MW394.81 g/mol
LogP2.82
Rot. Bonds7

About 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 2536757) has the molecular formula C14H14ClF3N4O2S and a molecular weight of 394.81 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID2536757
Molecular FormulaC14H14ClF3N4O2S
Molecular Weight394.81 g/mol
Exact Mass394.05
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCC(F)(F)F
InChIInChI=1S/C14H14ClF3N4O2S/c1-22-11(6-24-10-4-2-9(15)3-5-10)20-21-13(22)25-7-12(23)19-8-14(16,17)18/h2-5H,6-8H2,1H3,(H,19,23)
InChIKeyAIMFVRVHHGYUIJ-UHFFFAOYSA-N
XLogP2.82
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Related Compounds

N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465814
Ethyl 2-(2-{5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-ylthio}acetyla mino)acetate
CID 664891
N,N-Diethyl-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861754
6-Amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2490828
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 2660046
(4-Chloro-phenoxy)-acetic acid N'-{2-[4-(3-methoxy-propyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-hydrazide
CID 3178044
N-cyclopropyl-2-{[4-methyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6468675
N-cyclopropyl-2-{[4-ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6469345
2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 25163394
N-Cyclopentyl-2-(4-methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861746
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16330332
Ethyl 2-{2-[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-ylthio]acetylamino}acetate
CID 665372

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 2536757) is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is AIMFVRVHHGYUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O2S/c1-22-11(6-24-10-4-2-9(15)3-5-10)20-21-13(22)25-7-12(23)19-8-14(16,17)18/h2-5H,6-8H2,1H3,(H,19,23).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 394.81 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 2536757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).