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

C17H16N4O2S — CID 853704

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
SMILESCn1cnnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H16N4O2S/c1-21-12-18-20-17(21)24-11-16(22)19-13-7-9-15(10-8-13)23-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,19,22)
InChIKeyAFEUPTZFVKOXMS-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.34
Rot. Bonds6

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 853704) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
PubChem CID853704
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
SMILESCn1cnnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H16N4O2S/c1-21-12-18-20-17(21)24-11-16(22)19-13-7-9-15(10-8-13)23-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,19,22)
InChIKeyAFEUPTZFVKOXMS-UHFFFAOYSA-N
XLogP3.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide (CID 853704) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide is Cn1cnnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is AFEUPTZFVKOXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-21-12-18-20-17(21)24-11-16(22)19-13-7-9-15(10-8-13)23-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,19,22).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 340.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 853704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).