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

C17H16N4OS — CID 2667324

IUPACN-(2-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C17H16N4OS/c1-12-7-5-6-10-14(12)18-15(22)11-23-17-19-16(20-21-17)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,22)(H,19,20,21)
InChIKeySHPBQKSSZVHPPB-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.51
Rot. Bonds5

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

N-(2-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2667324) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2667324
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC NameN-(2-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C17H16N4OS/c1-12-7-5-6-10-14(12)18-15(22)11-23-17-19-16(20-21-17)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,22)(H,19,20,21)
InChIKeySHPBQKSSZVHPPB-UHFFFAOYSA-N
XLogP3.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2667324) is N-(2-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of N-(2-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SHPBQKSSZVHPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-12-7-5-6-10-14(12)18-15(22)11-23-17-19-16(20-21-17)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of N-(2-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 324.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2667324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).