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

C16H20N4O2S2 — CID 17136822

IUPAC2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
SMILESC=CCn1c(COC)nnc1SCC(=O)Nc1ccccc1SC
InChIInChI=1S/C16H20N4O2S2/c1-4-9-20-14(10-22-2)18-19-16(20)24-11-15(21)17-12-7-5-6-8-13(12)23-3/h4-8H,1,9-11H2,2-3H3,(H,17,21)
InChIKeyYBKBWNQXLJEIOP-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.06
Rot. Bonds9

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

2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 17136822) has the molecular formula C16H20N4O2S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID17136822
Molecular FormulaC16H20N4O2S2
Molecular Weight364.50 g/mol
Exact Mass364.10
IUPAC Name2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
SMILESC=CCn1c(COC)nnc1SCC(=O)Nc1ccccc1SC
InChIInChI=1S/C16H20N4O2S2/c1-4-9-20-14(10-22-2)18-19-16(20)24-11-15(21)17-12-7-5-6-8-13(12)23-3/h4-8H,1,9-11H2,2-3H3,(H,17,21)
InChIKeyYBKBWNQXLJEIOP-UHFFFAOYSA-N
XLogP3.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.06
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

methyl 2-[[2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17136837
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17137060
3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 17136882
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 2993367
N-(1,3-benzothiazol-2-yl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136750
N-(2-tert-butylphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5162841
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 17304709
N-(3-ethoxyphenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136727
2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17136752
N-(4-chloro-3-methoxyphenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136859
2-fluoro-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2203295
N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 30069653

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide (CID 17136822) is 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide is C=CCn1c(COC)nnc1SCC(=O)Nc1ccccc1SC.
What is the InChIKey of 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is YBKBWNQXLJEIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S2/c1-4-9-20-14(10-22-2)18-19-16(20)24-11-15(21)17-12-7-5-6-8-13(12)23-3/h4-8H,1,9-11H2,2-3H3,(H,17,21).
What are the key properties of 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 364.50 g/mol, XLogP of 3.06, 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-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 17136822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).