N-(4-acetamidophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H13N5O2S — CID 2223265

IUPACN-(4-acetamidophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C12H13N5O2S/c1-8(18)15-9-2-4-10(5-3-9)16-11(19)6-20-12-13-7-14-17-12/h2-5,7H,6H2,1H3,(H,15,18)(H,16,19)(H,13,14,17)
InChIKeyWTNCCZZQBKUIOB-UHFFFAOYSA-N
MW291.34 g/mol
LogP1.49
Rot. Bonds5

About N-(4-acetamidophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(4-acetamidophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2223265) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2223265
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC NameN-(4-acetamidophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C12H13N5O2S/c1-8(18)15-9-2-4-10(5-3-9)16-11(19)6-20-12-13-7-14-17-12/h2-5,7H,6H2,1H3,(H,15,18)(H,16,19)(H,13,14,17)
InChIKeyWTNCCZZQBKUIOB-UHFFFAOYSA-N
XLogP1.49
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2223265) is N-(4-acetamidophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is CC(=O)Nc1ccc(NC(=O)CSc2ncn[nH]2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is WTNCCZZQBKUIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-8(18)15-9-2-4-10(5-3-9)16-11(19)6-20-12-13-7-14-17-12/h2-5,7H,6H2,1H3,(H,15,18)(H,16,19)(H,13,14,17).
What are the key properties of N-(4-acetamidophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(4-acetamidophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 291.34 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2223265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).