2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C13H13F3N4OS — CID 582245

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCn1cnnc1SCC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N4OS/c1-20-8-18-19-12(20)22-7-11(21)17-6-9-3-2-4-10(5-9)13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,21)
InChIKeySGRVEQOPMCNSNJ-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.24
Rot. Bonds5

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 582245) has the molecular formula C13H13F3N4OS and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID582245
Molecular FormulaC13H13F3N4OS
Molecular Weight330.34 g/mol
Exact Mass330.08
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCn1cnnc1SCC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N4OS/c1-20-8-18-19-12(20)22-7-11(21)17-6-9-3-2-4-10(5-9)13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,21)
InChIKeySGRVEQOPMCNSNJ-UHFFFAOYSA-N
XLogP2.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 4271129
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
2-(6-phenylpyridazin-3-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 6402505
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26065719
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112763933
N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 38294343
2-(1,2,4-triazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3299775
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide
CID 3618238
2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2533156
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 42741419
2-(3-aminopyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 62102363
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100648412

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 582245) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is Cn1cnnc1SCC(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is SGRVEQOPMCNSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4OS/c1-20-8-18-19-12(20)22-7-11(21)17-6-9-3-2-4-10(5-9)13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,21).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 330.34 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 582245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).