N-(furan-2-ylmethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C12H12F3N5O3S — CID 2533086

IUPACN-(furan-2-ylmethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1C(F)(F)F
InChIInChI=1S/C12H12F3N5O3S/c1-20-9(12(13,14)15)18-19-11(20)24-6-8(21)17-10(22)16-5-7-3-2-4-23-7/h2-4H,5-6H2,1H3,(H2,16,17,21,22)
InChIKeyAWEQXMQEVVEGAB-UHFFFAOYSA-N
MW363.32 g/mol
LogP1.54
Rot. Bonds5

About N-(furan-2-ylmethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(furan-2-ylmethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2533086) has the molecular formula C12H12F3N5O3S and a molecular weight of 363.32 g/mol. Its IUPAC name is N-(furan-2-ylmethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2533086
Molecular FormulaC12H12F3N5O3S
Molecular Weight363.32 g/mol
Exact Mass363.06
IUPAC NameN-(furan-2-ylmethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1C(F)(F)F
InChIInChI=1S/C12H12F3N5O3S/c1-20-9(12(13,14)15)18-19-11(20)24-6-8(21)17-10(22)16-5-7-3-2-4-23-7/h2-4H,5-6H2,1H3,(H2,16,17,21,22)
InChIKeyAWEQXMQEVVEGAB-UHFFFAOYSA-N
XLogP1.54
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2533086) is N-(furan-2-ylmethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1C(F)(F)F.
What is the InChIKey of N-(furan-2-ylmethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AWEQXMQEVVEGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O3S/c1-20-9(12(13,14)15)18-19-11(20)24-6-8(21)17-10(22)16-5-7-3-2-4-23-7/h2-4H,5-6H2,1H3,(H2,16,17,21,22).
What are the key properties of N-(furan-2-ylmethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(furan-2-ylmethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 363.32 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2533086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).