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

C13H16N4OS — CID 677399

IUPACN-(4-ethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nncn2C)cc1
InChIInChI=1S/C13H16N4OS/c1-3-10-4-6-11(7-5-10)15-12(18)8-19-13-16-14-9-17(13)2/h4-7,9H,3,8H2,1-2H3,(H,15,18)
InChIKeyPGRSKBYXFWESCX-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.11
Rot. Bonds5

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

N-(4-ethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 677399) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID677399
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-(4-ethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nncn2C)cc1
InChIInChI=1S/C13H16N4OS/c1-3-10-4-6-11(7-5-10)15-12(18)8-19-13-16-14-9-17(13)2/h4-7,9H,3,8H2,1-2H3,(H,15,18)
InChIKeyPGRSKBYXFWESCX-UHFFFAOYSA-N
XLogP2.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 677399) is N-(4-ethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nncn2C)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PGRSKBYXFWESCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-3-10-4-6-11(7-5-10)15-12(18)8-19-13-16-14-9-17(13)2/h4-7,9H,3,8H2,1-2H3,(H,15,18).
What are the key properties of N-(4-ethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 276.37 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 677399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).