2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

C19H23N5O3S — CID 17136898

IUPAC2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
SMILESC=CCn1c(COC)nnc1SCC(=O)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C19H23N5O3S/c1-3-9-24-16(12-27-2)21-22-19(24)28-13-17(25)20-14-6-4-7-15(11-14)23-10-5-8-18(23)26/h3-4,6-7,11H,1,5,8-10,12-13H2,2H3,(H,20,25)
InChIKeyXVXLPHCGEFGUKJ-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.47
Rot. Bonds9

About 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (PubChem CID 17136898) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
PubChem CID17136898
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
SMILESC=CCn1c(COC)nnc1SCC(=O)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C19H23N5O3S/c1-3-9-24-16(12-27-2)21-22-19(24)28-13-17(25)20-14-6-4-7-15(11-14)23-10-5-8-18(23)26/h3-4,6-7,11H,1,5,8-10,12-13H2,2H3,(H,20,25)
InChIKeyXVXLPHCGEFGUKJ-UHFFFAOYSA-N
XLogP2.47
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxyphenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136727
N-(4-chloro-3-methoxyphenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136859
N-(3-methylsulfanylphenyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1299868
3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 21378206
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 37045599
2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17136822
methyl 2-[[2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17136837
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 42068373
2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 17337419
N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164502
2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17304278
N-(4-chlorophenyl)-3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17136872

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (CID 17136898) is 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is C=CCn1c(COC)nnc1SCC(=O)Nc1cccc(N2CCCC2=O)c1.
What is the InChIKey of 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The InChIKey is XVXLPHCGEFGUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-3-9-24-16(12-27-2)21-22-19(24)28-13-17(25)20-14-6-4-7-15(11-14)23-10-5-8-18(23)26/h3-4,6-7,11H,1,5,8-10,12-13H2,2H3,(H,20,25).
What are the key properties of 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide has a molecular weight of 401.49 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 17136898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).