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

C22H22N4O2S2 — CID 78902319

IUPAC2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1cccc(-c2nnc(SCC(=O)NCc3sccc3C)n2Cc2ccco2)c1
InChIInChI=1S/C22H22N4O2S2/c1-15-5-3-6-17(11-15)21-24-25-22(26(21)13-18-7-4-9-28-18)30-14-20(27)23-12-19-16(2)8-10-29-19/h3-11H,12-14H2,1-2H3,(H,23,27)
InChIKeyBSEDBIKBEKFFBK-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.67
Rot. Bonds8

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

2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 78902319) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID78902319
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1cccc(-c2nnc(SCC(=O)NCc3sccc3C)n2Cc2ccco2)c1
InChIInChI=1S/C22H22N4O2S2/c1-15-5-3-6-17(11-15)21-24-25-22(26(21)13-18-7-4-9-28-18)30-14-20(27)23-12-19-16(2)8-10-29-19/h3-11H,12-14H2,1-2H3,(H,23,27)
InChIKeyBSEDBIKBEKFFBK-UHFFFAOYSA-N
XLogP4.67
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8537859
2-[[4-(furan-2-ylmethyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2048524
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 7681076
1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7549292
methyl 4-[[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2048416
N-(2,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047530
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 4808197
N-(furan-2-ylmethyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2660206
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4279290
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 8580602
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 3327719
N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2650299

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 78902319) is 2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1cccc(-c2nnc(SCC(=O)NCc3sccc3C)n2Cc2ccco2)c1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is BSEDBIKBEKFFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-15-5-3-6-17(11-15)21-24-25-22(26(21)13-18-7-4-9-28-18)30-14-20(27)23-12-19-16(2)8-10-29-19/h3-11H,12-14H2,1-2H3,(H,23,27).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 438.58 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 78902319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).