2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide

C11H9F3N4OS — CID 575551

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N4OS/c12-11(13,14)7-2-1-3-8(4-7)17-9(19)5-20-10-15-6-16-18-10/h1-4,6H,5H2,(H,17,19)(H,15,16,18)
InChIKeyBUWMTEFUYKNUOX-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.55
Rot. Bonds4

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 575551) has the molecular formula C11H9F3N4OS and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID575551
Molecular FormulaC11H9F3N4OS
Molecular Weight302.28 g/mol
Exact Mass302.04
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N4OS/c12-11(13,14)7-2-1-3-8(4-7)17-9(19)5-20-10-15-6-16-18-10/h1-4,6H,5H2,(H,17,19)(H,15,16,18)
InChIKeyBUWMTEFUYKNUOX-UHFFFAOYSA-N
XLogP2.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylthio)pyrrolidine-2,5-dione
CID 2886035
N-(4-Fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 593552
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 859344
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2364876
1-(1,2,4-Triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4243593
N-(2,4-difluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 703294
N-(2-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 718726
1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylthio)pyrrolidine-2,5-dione
CID 2878813
1-(3-methylphenyl)-3-(4H-1,2,4-triazol-3-ylsulfanyl)pyrrolidine-2,5-dione
CID 3125499
N-(2-fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 701400
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 698450
N-tert-butylphenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 2241602

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 575551) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1ncn[nH]1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BUWMTEFUYKNUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4OS/c12-11(13,14)7-2-1-3-8(4-7)17-9(19)5-20-10-15-6-16-18-10/h1-4,6H,5H2,(H,17,19)(H,15,16,18).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 302.28 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 575551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).