2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C27H24N4O3S — CID 2047645

IUPAC2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCc1ccc(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2Cc2ccco2)cc1
InChIInChI=1S/C27H24N4O3S/c1-19-11-13-21(14-12-19)34-17-25-29-30-27(31(25)16-22-8-5-15-33-22)35-18-26(32)28-24-10-4-7-20-6-2-3-9-23(20)24/h2-15H,16-18H2,1H3,(H,28,32)
InChIKeyQZTYGNAZZCVIJJ-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.69
Rot. Bonds9

About 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 2047645) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
PubChem CID2047645
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCc1ccc(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2Cc2ccco2)cc1
InChIInChI=1S/C27H24N4O3S/c1-19-11-13-21(14-12-19)34-17-25-29-30-27(31(25)16-22-8-5-15-33-22)35-18-26(32)28-24-10-4-7-20-6-2-3-9-23(20)24/h2-15H,16-18H2,1H3,(H,28,32)
InChIKeyQZTYGNAZZCVIJJ-UHFFFAOYSA-N
XLogP5.69
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045941
N-(2,5-dichlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045345
2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1072542
1-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 664961
2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2024115
2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 1163074
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4918588
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 16586706
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 650460
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 1162834
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 27996301
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 4817361

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 2047645) is 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The InChIKey is QZTYGNAZZCVIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-19-11-13-21(14-12-19)34-17-25-29-30-27(31(25)16-22-8-5-15-33-22)35-18-26(32)28-24-10-4-7-20-6-2-3-9-23(20)24/h2-15H,16-18H2,1H3,(H,28,32).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 484.58 g/mol, XLogP of 5.69, 9 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-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 2047645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).