2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide

C20H24N4O3S — CID 9469828

IUPAC2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)Cc2cc(C)ccc2OC)nnc1-c1ccco1
InChIInChI=1S/C20H24N4O3S/c1-5-24-19(17-7-6-10-27-17)21-22-20(24)28-13-18(25)23(3)12-15-11-14(2)8-9-16(15)26-4/h6-11H,5,12-13H2,1-4H3
InChIKeyNHATZCQVNDNAGR-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.63
Rot. Bonds8

About 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide (PubChem CID 9469828) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide
PubChem CID9469828
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)Cc2cc(C)ccc2OC)nnc1-c1ccco1
InChIInChI=1S/C20H24N4O3S/c1-5-24-19(17-7-6-10-27-17)21-22-20(24)28-13-18(25)23(3)12-15-11-14(2)8-9-16(15)26-4/h6-11H,5,12-13H2,1-4H3
InChIKeyNHATZCQVNDNAGR-UHFFFAOYSA-N
XLogP3.63
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134047370
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7265876
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 4791616
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 27929242
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 27929327
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 937641
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 16516590
3-(furan-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 7629920
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 55319518
N-(furan-2-ylmethyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 29384492
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 41423634
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 27929261

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide (CID 9469828) is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide is CCn1c(SCC(=O)N(C)Cc2cc(C)ccc2OC)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide?
The InChIKey is NHATZCQVNDNAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-5-24-19(17-7-6-10-27-17)21-22-20(24)28-13-18(25)23(3)12-15-11-14(2)8-9-16(15)26-4/h6-11H,5,12-13H2,1-4H3.
What are the key properties of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide?
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide has a molecular weight of 400.50 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 9469828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).