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

C21H24N4O5S — CID 36750875

IUPAC2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2cc(OC)c(OC)c(OC)c2)nnc1-c1ccco1
InChIInChI=1S/C21H24N4O5S/c1-5-8-25-20(15-7-6-9-30-15)23-24-21(25)31-13-18(26)22-12-14-10-16(27-2)19(29-4)17(11-14)28-3/h5-7,9-11H,1,8,12-13H2,2-4H3,(H,22,26)
InChIKeySCCOQXGKIDKBKE-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.16
Rot. Bonds11

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

2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 36750875) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
PubChem CID36750875
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2cc(OC)c(OC)c(OC)c2)nnc1-c1ccco1
InChIInChI=1S/C21H24N4O5S/c1-5-8-25-20(15-7-6-9-30-15)23-24-21(25)31-13-18(26)22-12-14-10-16(27-2)19(29-4)17(11-14)28-3/h5-7,9-11H,1,8,12-13H2,2-4H3,(H,22,26)
InChIKeySCCOQXGKIDKBKE-UHFFFAOYSA-N
XLogP3.16
TPSA100.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 41100510
methyl 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19724314
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3361677
N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2602652
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 27929327
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 17384028
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 27944082
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 2993367
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19731766
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16516490
N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46670757
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-iodophenyl)acetamide
CID 36749077

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (CID 36750875) is 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is C=CCn1c(SCC(=O)NCc2cc(OC)c(OC)c(OC)c2)nnc1-c1ccco1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The InChIKey is SCCOQXGKIDKBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-5-8-25-20(15-7-6-9-30-15)23-24-21(25)31-13-18(26)22-12-14-10-16(27-2)19(29-4)17(11-14)28-3/h5-7,9-11H,1,8,12-13H2,2-4H3,(H,22,26).
What are the key properties of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 444.51 g/mol, XLogP of 3.16, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 36750875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).