2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide

C13H14F3N5O2S — CID 7845563

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C13H14F3N5O2S/c1-2-23-9-6-4-3-5-8(9)18-10(22)7-24-12-20-19-11(21(12)17)13(14,15)16/h3-6H,2,7,17H2,1H3,(H,18,22)
InChIKeyVDWANIODAZZHQG-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.14
Rot. Bonds6

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (PubChem CID 7845563) has the molecular formula C13H14F3N5O2S and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
PubChem CID7845563
Molecular FormulaC13H14F3N5O2S
Molecular Weight361.35 g/mol
Exact Mass361.08
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C13H14F3N5O2S/c1-2-23-9-6-4-3-5-8(9)18-10(22)7-24-12-20-19-11(21(12)17)13(14,15)16/h3-6H,2,7,17H2,1H3,(H,18,22)
InChIKeyVDWANIODAZZHQG-UHFFFAOYSA-N
XLogP2.14
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 864675
2-(5-Ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 1083045
2-[(4-amino-5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 659667
2-[4-(2-Ethoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647755
2-[4-(2-Ethoxy-phenyl)-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653234
2-[4-amino-5-(3-ethoxyphenyl)(1,2,4-triazol-3-ylthio)]-N-(2-methoxy-5-methylph enyl)acetamide
CID 662758
2-{[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665942
2-{[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 666191
N-(2-ethoxyphenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)thio]acetamide
CID 982774
2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1153656
2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 1295953
2-[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-methoxyphenyl)acetamide
CID 2233423

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (CID 7845563) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1N.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
The InChIKey is VDWANIODAZZHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2S/c1-2-23-9-6-4-3-5-8(9)18-10(22)7-24-12-20-19-11(21(12)17)13(14,15)16/h3-6H,2,7,17H2,1H3,(H,18,22).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 361.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 7845563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).