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

C19H22N4O5S — CID 46681187

IUPAC2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)CSc1nncn1Cc1ccco1
InChIInChI=1S/C19H22N4O5S/c1-25-15-8-17(27-3)16(26-2)7-13(15)9-20-18(24)11-29-19-22-21-12-23(19)10-14-5-4-6-28-14/h4-8,12H,9-11H2,1-3H3,(H,20,24)
InChIKeyHDCOJYJHIOIRNC-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.35
Rot. Bonds10

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

2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 46681187) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
PubChem CID46681187
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)CSc1nncn1Cc1ccco1
InChIInChI=1S/C19H22N4O5S/c1-25-15-8-17(27-3)16(26-2)7-13(15)9-20-18(24)11-29-19-22-21-12-23(19)10-14-5-4-6-28-14/h4-8,12H,9-11H2,1-3H3,(H,20,24)
InChIKeyHDCOJYJHIOIRNC-UHFFFAOYSA-N
XLogP2.35
TPSA100.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18132808
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 18132828
N-(2,6-diethylphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46407045
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 27929327
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 46582192
N-(2-ethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17394822
N-(4-tert-butylphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17469658
N-[4-(dimethylamino)phenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18132764
N-(2,4-difluorophenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17435197
N-[1-(4-bromophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55485023
N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46681034
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24587232

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide (CID 46681187) is 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide is COc1cc(OC)c(OC)cc1CNC(=O)CSc1nncn1Cc1ccco1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
The InChIKey is HDCOJYJHIOIRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-25-15-8-17(27-3)16(26-2)7-13(15)9-20-18(24)11-29-19-22-21-12-23(19)10-14-5-4-6-28-14/h4-8,12H,9-11H2,1-3H3,(H,20,24).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 418.48 g/mol, XLogP of 2.35, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 46681187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).