N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H16N4O2S — CID 677402

IUPACN-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nncn2C)cc1
InChIInChI=1S/C13H16N4O2S/c1-3-19-11-6-4-10(5-7-11)15-12(18)8-20-13-16-14-9-17(13)2/h4-7,9H,3,8H2,1-2H3,(H,15,18)
InChIKeyQCCXBFWTUCTIHU-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.94
Rot. Bonds6

About N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 677402) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID677402
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nncn2C)cc1
InChIInChI=1S/C13H16N4O2S/c1-3-19-11-6-4-10(5-7-11)15-12(18)8-20-13-16-14-9-17(13)2/h4-7,9H,3,8H2,1-2H3,(H,15,18)
InChIKeyQCCXBFWTUCTIHU-UHFFFAOYSA-N
XLogP1.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 677402) is N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nncn2C)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is QCCXBFWTUCTIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-3-19-11-6-4-10(5-7-11)15-12(18)8-20-13-16-14-9-17(13)2/h4-7,9H,3,8H2,1-2H3,(H,15,18).
What are the key properties of N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 292.36 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 677402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).