2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide

C19H21N5OS — CID 46269967

IUPAC2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1nnc(-c2ccc(N)cc2)n1-c1ccccc1
InChIInChI=1S/C19H21N5OS/c1-13(2)21-17(25)12-26-19-23-22-18(14-8-10-15(20)11-9-14)24(19)16-6-4-3-5-7-16/h3-11,13H,12,20H2,1-2H3,(H,21,25)
InChIKeyGVAOPFWZDIFGRM-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.13
Rot. Bonds6

About 2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide

2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 46269967) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID46269967
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1nnc(-c2ccc(N)cc2)n1-c1ccccc1
InChIInChI=1S/C19H21N5OS/c1-13(2)21-17(25)12-26-19-23-22-18(14-8-10-15(20)11-9-14)24(19)16-6-4-3-5-7-16/h3-11,13H,12,20H2,1-2H3,(H,21,25)
InChIKeyGVAOPFWZDIFGRM-UHFFFAOYSA-N
XLogP3.13
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 46269968
N-(3-methylbutan-2-yl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741664
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7256920
N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3281126
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7169017
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2639729
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7169028
N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741662
2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 42742452
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 16532056
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 4239145

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (CID 46269967) is 2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=O)CSc1nnc(-c2ccc(N)cc2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is GVAOPFWZDIFGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-13(2)21-17(25)12-26-19-23-22-18(14-8-10-15(20)11-9-14)24(19)16-6-4-3-5-7-16/h3-11,13H,12,20H2,1-2H3,(H,21,25).
What are the key properties of 2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 367.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 46269967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).