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

C25H25N5OS — CID 46814228

IUPAC2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-diphenylethyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC(Cc3ccccc3)c3ccccc3)n2N)cc1
InChIInChI=1S/C25H25N5OS/c1-18-12-14-21(15-13-18)24-28-29-25(30(24)26)32-17-23(31)27-22(20-10-6-3-7-11-20)16-19-8-4-2-5-9-19/h2-15,22H,16-17,26H2,1H3,(H,27,31)
InChIKeyOBKNSRMRQFIWKQ-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.16
Rot. Bonds8

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

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-diphenylethyl)acetamide (PubChem CID 46814228) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-diphenylethyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-diphenylethyl)acetamide
PubChem CID46814228
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-diphenylethyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC(Cc3ccccc3)c3ccccc3)n2N)cc1
InChIInChI=1S/C25H25N5OS/c1-18-12-14-21(15-13-18)24-28-29-25(30(24)26)32-17-23(31)27-22(20-10-6-3-7-11-20)16-19-8-4-2-5-9-19/h2-15,22H,16-17,26H2,1H3,(H,27,31)
InChIKeyOBKNSRMRQFIWKQ-UHFFFAOYSA-N
XLogP4.16
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-diphenylethyl)acetamide with MolForge

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Related Compounds

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 55366523
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9408369
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide
CID 2595929
N-(1,2-diphenylethyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5174557
N-(1,2-diphenylethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42741765
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 78495525
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1412788
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 8522868
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 94859815
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(1,2-diphenylethyl)acetamide
CID 18098761
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 7863483
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2525075

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-diphenylethyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-diphenylethyl)acetamide (CID 46814228) is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-diphenylethyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-diphenylethyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-diphenylethyl)acetamide is Cc1ccc(-c2nnc(SCC(=O)NC(Cc3ccccc3)c3ccccc3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-diphenylethyl)acetamide?
The InChIKey is OBKNSRMRQFIWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-18-12-14-21(15-13-18)24-28-29-25(30(24)26)32-17-23(31)27-22(20-10-6-3-7-11-20)16-19-8-4-2-5-9-19/h2-15,22H,16-17,26H2,1H3,(H,27,31).
What are the key properties of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-diphenylethyl)acetamide?
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-diphenylethyl)acetamide has a molecular weight of 443.58 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-diphenylethyl)acetamide is sourced from PubChem (CID 46814228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).