2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C17H16N4O2S — CID 1116653

IUPAC2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccc2O)n1
InChIInChI=1S/C17H16N4O2S/c1-11-6-2-4-8-13(11)18-15(23)10-24-17-19-16(20-21-17)12-7-3-5-9-14(12)22/h2-9,22H,10H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyFETBWXUFXSEVEB-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.22
Rot. Bonds5

About 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 1116653) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID1116653
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccc2O)n1
InChIInChI=1S/C17H16N4O2S/c1-11-6-2-4-8-13(11)18-15(23)10-24-17-19-16(20-21-17)12-7-3-5-9-14(12)22/h2-9,22H,10H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyFETBWXUFXSEVEB-UHFFFAOYSA-N
XLogP3.22
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 1116653) is 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccc2O)n1.
What is the InChIKey of 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is FETBWXUFXSEVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11-6-2-4-8-13(11)18-15(23)10-24-17-19-16(20-21-17)12-7-3-5-9-14(12)22/h2-9,22H,10H2,1H3,(H,18,23)(H,19,20,21).
What are the key properties of 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 340.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 1116653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).