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

C16H16N4O4S2 — CID 8889173

IUPAC2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfonylphenyl)acetamide
SMILESCn1c(SCC(=O)Nc2cccc(S(C)(=O)=O)c2)nnc1-c1ccco1
InChIInChI=1S/C16H16N4O4S2/c1-20-15(13-7-4-8-24-13)18-19-16(20)25-10-14(21)17-11-5-3-6-12(9-11)26(2,22)23/h3-9H,10H2,1-2H3,(H,17,21)
InChIKeyIKTHJJIWVLMELK-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.21
Rot. Bonds6

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

2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfonylphenyl)acetamide (PubChem CID 8889173) has the molecular formula C16H16N4O4S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfonylphenyl)acetamide
PubChem CID8889173
Molecular FormulaC16H16N4O4S2
Molecular Weight392.46 g/mol
Exact Mass392.06
IUPAC Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfonylphenyl)acetamide
SMILESCn1c(SCC(=O)Nc2cccc(S(C)(=O)=O)c2)nnc1-c1ccco1
InChIInChI=1S/C16H16N4O4S2/c1-20-15(13-7-4-8-24-13)18-19-16(20)25-10-14(21)17-11-5-3-6-12(9-11)26(2,22)23/h3-9H,10H2,1-2H3,(H,17,21)
InChIKeyIKTHJJIWVLMELK-UHFFFAOYSA-N
XLogP2.21
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-cyanophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7816891
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16516490
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2701619
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 3902311
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16516592
N-(3-chloro-4-cyanophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7416407
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 803006
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]acetamide
CID 46525734
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
N-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042875
N-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1072545
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685115

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfonylphenyl)acetamide (CID 8889173) is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfonylphenyl)acetamide is Cn1c(SCC(=O)Nc2cccc(S(C)(=O)=O)c2)nnc1-c1ccco1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfonylphenyl)acetamide?
The InChIKey is IKTHJJIWVLMELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S2/c1-20-15(13-7-4-8-24-13)18-19-16(20)25-10-14(21)17-11-5-3-6-12(9-11)26(2,22)23/h3-9H,10H2,1-2H3,(H,17,21).
What are the key properties of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfonylphenyl)acetamide?
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfonylphenyl)acetamide has a molecular weight of 392.46 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 8889173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).