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

C17H16N4O2S — CID 6459719

IUPACN-(2-hydroxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(O)c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c1
InChIInChI=1S/C17H16N4O2S/c1-11-7-8-14(22)13(9-11)18-15(23)10-24-17-19-16(20-21-17)12-5-3-2-4-6-12/h2-9,22H,10H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyBXDKNKJTOFDFIW-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.22
Rot. Bonds5

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

N-(2-hydroxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 6459719) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID6459719
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN-(2-hydroxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(O)c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c1
InChIInChI=1S/C17H16N4O2S/c1-11-7-8-14(22)13(9-11)18-15(23)10-24-17-19-16(20-21-17)12-5-3-2-4-6-12/h2-9,22H,10H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyBXDKNKJTOFDFIW-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-hydroxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 6459719) is N-(2-hydroxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-hydroxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-hydroxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(O)c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c1.
What is the InChIKey of N-(2-hydroxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is BXDKNKJTOFDFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11-7-8-14(22)13(9-11)18-15(23)10-24-17-19-16(20-21-17)12-5-3-2-4-6-12/h2-9,22H,10H2,1H3,(H,18,23)(H,19,20,21).
What are the key properties of N-(2-hydroxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-hydroxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]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 N-(2-hydroxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6459719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).