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

C21H25N5OS — CID 22298713

IUPAC2-[[5-[amino-(4-methylphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCc1ccc(C(N)c2nnc(SCC(=O)NCCc3ccccc3)n2C)cc1
InChIInChI=1S/C21H25N5OS/c1-15-8-10-17(11-9-15)19(22)20-24-25-21(26(20)2)28-14-18(27)23-13-12-16-6-4-3-5-7-16/h3-11,19H,12-14,22H2,1-2H3,(H,23,27)
InChIKeyFDRUNVDZYWBUQQ-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.62
Rot. Bonds8

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

2-[[5-[amino-(4-methylphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 22298713) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[[5-[amino-(4-methylphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[amino-(4-methylphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID22298713
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name2-[[5-[amino-(4-methylphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCc1ccc(C(N)c2nnc(SCC(=O)NCCc3ccccc3)n2C)cc1
InChIInChI=1S/C21H25N5OS/c1-15-8-10-17(11-9-15)19(22)20-24-25-21(26(20)2)28-14-18(27)23-13-12-16-6-4-3-5-7-16/h3-11,19H,12-14,22H2,1-2H3,(H,23,27)
InChIKeyFDRUNVDZYWBUQQ-UHFFFAOYSA-N
XLogP2.62
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-methyl-N-[[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126353574
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1412788
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19640474
4-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124550190
2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19643184
N-[2-(4-chlorophenyl)ethyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112778219
2-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126347475
2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 17263013
2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19634946
2,4-dichloro-N-[1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4239808
2,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553624
2,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553623

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[amino-(4-methylphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[5-[amino-(4-methylphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 22298713) is 2-[[5-[amino-(4-methylphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-[amino-(4-methylphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-[amino-(4-methylphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is Cc1ccc(C(N)c2nnc(SCC(=O)NCCc3ccccc3)n2C)cc1.
What is the InChIKey of 2-[[5-[amino-(4-methylphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is FDRUNVDZYWBUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-15-8-10-17(11-9-15)19(22)20-24-25-21(26(20)2)28-14-18(27)23-13-12-16-6-4-3-5-7-16/h3-11,19H,12-14,22H2,1-2H3,(H,23,27).
What are the key properties of 2-[[5-[amino-(4-methylphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[5-[amino-(4-methylphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 395.53 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[amino-(4-methylphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 22298713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).