N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide

C14H12F3N5O2S — CID 17176879

IUPACN-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide
SMILESCCc1nnc2sc(-c3ccc(OC)c(NC(=O)C(F)(F)F)c3)nn12
InChIInChI=1S/C14H12F3N5O2S/c1-3-10-19-20-13-22(10)21-11(25-13)7-4-5-9(24-2)8(6-7)18-12(23)14(15,16)17/h4-6H,3H2,1-2H3,(H,18,23)
InChIKeyZYFGJDGGWKQELY-UHFFFAOYSA-N
MW371.34 g/mol
LogP2.92
Rot. Bonds4

About N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide

N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide (PubChem CID 17176879) has the molecular formula C14H12F3N5O2S and a molecular weight of 371.34 g/mol. Its IUPAC name is N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide
PubChem CID17176879
Molecular FormulaC14H12F3N5O2S
Molecular Weight371.34 g/mol
Exact Mass371.07
IUPAC NameN-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide
SMILESCCc1nnc2sc(-c3ccc(OC)c(NC(=O)C(F)(F)F)c3)nn12
InChIInChI=1S/C14H12F3N5O2S/c1-3-10-19-20-13-22(10)21-11(25-13)7-4-5-9(24-2)8(6-7)18-12(23)14(15,16)17/h4-6H,3H2,1-2H3,(H,18,23)
InChIKeyZYFGJDGGWKQELY-UHFFFAOYSA-N
XLogP2.92
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methoxyphenoxy)-N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 1091683
2-Methoxy-5-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 141457987
2-[5-({2-[(2-methoxyphenyl)amino]-2-oxoethyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1252753
N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-methylphenoxy)acetamide
CID 4621093
2-[4-amino-5-(3-methoxyphenyl)(1,2,4-triazol-3-ylthio)]-N-(2-methoxy-5-methylp henyl)acetamide
CID 662439
2-[5-({2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2233643
N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1241363
2-Methoxy-5-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 141457993
US10730865, Example 11
CID 132060021
US10730865, Example 1
CID 132076381
2-{[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 4909434
2-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 145976843

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide (CID 17176879) is N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide is CCc1nnc2sc(-c3ccc(OC)c(NC(=O)C(F)(F)F)c3)nn12.
What is the InChIKey of N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is ZYFGJDGGWKQELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O2S/c1-3-10-19-20-13-22(10)21-11(25-13)7-4-5-9(24-2)8(6-7)18-12(23)14(15,16)17/h4-6H,3H2,1-2H3,(H,18,23).
What are the key properties of N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide?
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 371.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 17176879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).