2-[[5-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C19H18N6O2S2 — CID 651819

IUPAC2-[[5-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1cccc(-n2c(SCC(=O)Nc3nnc(C)s3)nnc2-c2ccoc2C)c1
InChIInChI=1S/C19H18N6O2S2/c1-11-5-4-6-14(9-11)25-17(15-7-8-27-12(15)2)22-24-19(25)28-10-16(26)20-18-23-21-13(3)29-18/h4-9H,10H2,1-3H3,(H,20,23,26)
InChIKeyGSYAOZXPGPVUNM-UHFFFAOYSA-N
MW426.53 g/mol
LogP4.03
Rot. Bonds6

About 2-[[5-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[5-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 651819) has the molecular formula C19H18N6O2S2 and a molecular weight of 426.53 g/mol. Its IUPAC name is 2-[[5-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID651819
Molecular FormulaC19H18N6O2S2
Molecular Weight426.53 g/mol
Exact Mass426.09
IUPAC Name2-[[5-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1cccc(-n2c(SCC(=O)Nc3nnc(C)s3)nnc2-c2ccoc2C)c1
InChIInChI=1S/C19H18N6O2S2/c1-11-5-4-6-14(9-11)25-17(15-7-8-27-12(15)2)22-24-19(25)28-10-16(26)20-18-23-21-13(3)29-18/h4-9H,10H2,1-3H3,(H,20,23,26)
InChIKeyGSYAOZXPGPVUNM-UHFFFAOYSA-N
XLogP4.03
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(5-Furan-2-yl-4-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-acetamide
CID 855346
2-{[4-ethyl-5-(2-methylfuran-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 3152891
N-Biphenyl-2-yl-2-[4-ethyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 654233
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[5-(2-methyl-furan-3-yl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 645856
2-[5-(2-Methyl-furan-3-yl)-4-(1-phenyl-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 646170
3-{2-[4-(2-Methoxy-ethyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid ethyl ester
CID 647110
N-tert-Butyl-2-[4-(3-methoxy-phenyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 648340
3-{2-[5-(2-Methyl-furan-3-yl)-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid ethyl ester
CID 648408
N-tert-Butyl-2-[4-(2-ethoxy-phenyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 649655
2-[5-(2-Methyl-furan-3-yl)-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 651432
N-Biphenyl-2-yl-2-[5-(2-methyl-furan-3-yl)-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 652579
2-[5-(2-Methyl-furan-3-yl)-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-methyl-thiazol-2-yl)-acetamide
CID 652738

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 651819) is 2-[[5-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1cccc(-n2c(SCC(=O)Nc3nnc(C)s3)nnc2-c2ccoc2C)c1.
What is the InChIKey of 2-[[5-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is GSYAOZXPGPVUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S2/c1-11-5-4-6-14(9-11)25-17(15-7-8-27-12(15)2)22-24-19(25)28-10-16(26)20-18-23-21-13(3)29-18/h4-9H,10H2,1-3H3,(H,20,23,26).
What are the key properties of 2-[[5-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[5-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 426.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 651819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).