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

C18H19N5OS — CID 40655882

IUPAC2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(N)n2-c2ccccc2)c(C)c1
InChIInChI=1S/C18H19N5OS/c1-12-8-9-15(13(2)10-12)20-16(24)11-25-18-22-21-17(19)23(18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,19,21)(H,20,24)
InChIKeyKDEQPVNCVNBEFE-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.20
Rot. Bonds5

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

2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 40655882) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID40655882
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(N)n2-c2ccccc2)c(C)c1
InChIInChI=1S/C18H19N5OS/c1-12-8-9-15(13(2)10-12)20-16(24)11-25-18-22-21-17(19)23(18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,19,21)(H,20,24)
InChIKeyKDEQPVNCVNBEFE-UHFFFAOYSA-N
XLogP3.20
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 5124641
N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143007
N-(4-acetamidophenyl)-2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 980289
N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 979787
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 3524573
N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1131998
2-[[5-[(2,4-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1143351
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 1151547
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 1169779
N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27778964
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-5-methylphenyl)acetamide
CID 134052232
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 4713880

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide (CID 40655882) is 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(N)n2-c2ccccc2)c(C)c1.
What is the InChIKey of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is KDEQPVNCVNBEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-12-8-9-15(13(2)10-12)20-16(24)11-25-18-22-21-17(19)23(18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,19,21)(H,20,24).
What are the key properties of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 353.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 40655882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).