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

C13H14F3N5OS — CID 5184525

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CSc2nnc(C(F)(F)F)n2N)c1
InChIInChI=1S/C13H14F3N5OS/c1-2-8-4-3-5-9(6-8)18-10(22)7-23-12-20-19-11(21(12)17)13(14,15)16/h3-6H,2,7,17H2,1H3,(H,18,22)
InChIKeyYPQZCDSGHBTWJQ-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.30
Rot. Bonds5

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide (PubChem CID 5184525) has the molecular formula C13H14F3N5OS and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
PubChem CID5184525
Molecular FormulaC13H14F3N5OS
Molecular Weight345.35 g/mol
Exact Mass345.09
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CSc2nnc(C(F)(F)F)n2N)c1
InChIInChI=1S/C13H14F3N5OS/c1-2-8-4-3-5-9(6-8)18-10(22)7-23-12-20-19-11(21(12)17)13(14,15)16/h3-6H,2,7,17H2,1H3,(H,18,22)
InChIKeyYPQZCDSGHBTWJQ-UHFFFAOYSA-N
XLogP2.30
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 3979916
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7876426
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 7845565
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
CID 7388018
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylphenyl)acetamide
CID 7845350
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 7845335
2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
CID 39949474
2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 34397807
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
CID 16619728
N-(3-ethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895363
3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 55860927
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 29179237

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide (CID 5184525) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide is CCc1cccc(NC(=O)CSc2nnc(C(F)(F)F)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide?
The InChIKey is YPQZCDSGHBTWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5OS/c1-2-8-4-3-5-9(6-8)18-10(22)7-23-12-20-19-11(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-(3-ethylphenyl)acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide has a molecular weight of 345.35 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-ethylphenyl)acetamide is sourced from PubChem (CID 5184525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).