2-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide

C13H16N4O2S — CID 969889

IUPAC2-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCOc1ccc(CC(=O)NCc2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C13H16N4O2S/c1-17-11(15-16-13(17)20)8-14-12(18)7-9-3-5-10(19-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,18)(H,16,20)
InChIKeyDDJVKZZEFSBQBJ-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.35
Rot. Bonds5

About 2-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide

2-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 969889) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID969889
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCOc1ccc(CC(=O)NCc2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C13H16N4O2S/c1-17-11(15-16-13(17)20)8-14-12(18)7-9-3-5-10(19-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,18)(H,16,20)
InChIKeyDDJVKZZEFSBQBJ-UHFFFAOYSA-N
XLogP1.35
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide (CID 969889) is 2-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide is COc1ccc(CC(=O)NCc2n[nH]c(=S)n2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is DDJVKZZEFSBQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-17-11(15-16-13(17)20)8-14-12(18)7-9-3-5-10(19-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,18)(H,16,20).
What are the key properties of 2-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
2-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 292.36 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 969889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).