2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C23H24N6O2S2 — CID 649611

IUPAC2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccccc3C)n2Cc2ccco2)n1
InChIInChI=1S/C23H24N6O2S2/c1-15-7-4-5-9-19(15)26-21(30)14-33-23-28-27-20(29(23)12-18-8-6-10-31-18)13-32-22-24-16(2)11-17(3)25-22/h4-11H,12-14H2,1-3H3,(H,26,30)
InChIKeyDFNKSSHMWDSBKE-UHFFFAOYSA-N
MW480.62 g/mol
LogP4.66
Rot. Bonds9

About 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 649611) has the molecular formula C23H24N6O2S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID649611
Molecular FormulaC23H24N6O2S2
Molecular Weight480.62 g/mol
Exact Mass480.14
IUPAC Name2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccccc3C)n2Cc2ccco2)n1
InChIInChI=1S/C23H24N6O2S2/c1-15-7-4-5-9-19(15)26-21(30)14-33-23-28-27-20(29(23)12-18-8-6-10-31-18)13-32-22-24-16(2)11-17(3)25-22/h4-11H,12-14H2,1-3H3,(H,26,30)
InChIKeyDFNKSSHMWDSBKE-UHFFFAOYSA-N
XLogP4.66
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)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
N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl)-2-(4-((dimethylamino)methyl)phenoxy)acetamide
CID 24739309
2-{[4-(2-furylmethyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1242286
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-[[4-(4-Fluorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]-N-(2-furanylmethyl)acetamide
CID 1080944
2-[(2-cyclohexylquinazolin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 1465905
2-[4-[(dimethylamino)methyl]phenyl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide
CID 44454569
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 649611) is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccccc3C)n2Cc2ccco2)n1.
What is the InChIKey of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is DFNKSSHMWDSBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S2/c1-15-7-4-5-9-19(15)26-21(30)14-33-23-28-27-20(29(23)12-18-8-6-10-31-18)13-32-22-24-16(2)11-17(3)25-22/h4-11H,12-14H2,1-3H3,(H,26,30).
What are the key properties of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 480.62 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 649611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).