2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide

C23H22N4O2S — CID 654233

IUPAC2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccoc1C
InChIInChI=1S/C23H22N4O2S/c1-3-27-22(18-13-14-29-16(18)2)25-26-23(27)30-15-21(28)24-20-12-8-7-11-19(20)17-9-5-4-6-10-17/h4-14H,3,15H2,1-2H3,(H,24,28)
InChIKeyMEKSORXMAPAQHP-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.26
Rot. Bonds7

About 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide

2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide (PubChem CID 654233) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
PubChem CID654233
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccoc1C
InChIInChI=1S/C23H22N4O2S/c1-3-27-22(18-13-14-29-16(18)2)25-26-23(27)30-15-21(28)24-20-12-8-7-11-19(20)17-9-5-4-6-10-17/h4-14H,3,15H2,1-2H3,(H,24,28)
InChIKeyMEKSORXMAPAQHP-UHFFFAOYSA-N
XLogP5.26
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide with MolForge

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Related Compounds

N-(9-Ethyl-9H-carbazol-3-YL)-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1890961
2-((5-(2-Furyl)-4-ME-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 645315
2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 662101
N-(4-(Benzyloxy)PH)-2-((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662233
2-((4-Ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 3149095
2-(5-Furan-2-yl-4-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-acetamide
CID 855346
2-[4-(2,3-Dimethyl-phenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 855347
2-[4-(2,5-Dimethyl-phenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 855348
2-{[4-ethyl-5-(2-methylfuran-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 3152891
2-({4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 665419
N-(3,4-Dimethoxy-phenyl)-2-(4-furan-2-ylmethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 2048611
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(4-ethyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 647651

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide (CID 654233) is 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide is CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccoc1C.
What is the InChIKey of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide?
The InChIKey is MEKSORXMAPAQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-3-27-22(18-13-14-29-16(18)2)25-26-23(27)30-15-21(28)24-20-12-8-7-11-19(20)17-9-5-4-6-10-17/h4-14H,3,15H2,1-2H3,(H,24,28).
What are the key properties of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide?
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide has a molecular weight of 418.52 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide is sourced from PubChem (CID 654233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).