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

C16H21N5OS2 — CID 18227488

IUPAC2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CSc2nnc(C3CC3)n2N)cc1
InChIInChI=1S/C16H21N5OS2/c1-11-2-6-13(7-3-11)23-9-8-18-14(22)10-24-16-20-19-15(21(16)17)12-4-5-12/h2-3,6-7,12H,4-5,8-10,17H2,1H3,(H,18,22)
InChIKeyAAYWIABAXZQGGJ-UHFFFAOYSA-N
MW363.51 g/mol
LogP2.18
Rot. Bonds8

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

2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 18227488) has the molecular formula C16H21N5OS2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID18227488
Molecular FormulaC16H21N5OS2
Molecular Weight363.51 g/mol
Exact Mass363.12
IUPAC Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CSc2nnc(C3CC3)n2N)cc1
InChIInChI=1S/C16H21N5OS2/c1-11-2-6-13(7-3-11)23-9-8-18-14(22)10-24-16-20-19-15(21(16)17)12-4-5-12/h2-3,6-7,12H,4-5,8-10,17H2,1H3,(H,18,22)
InChIKeyAAYWIABAXZQGGJ-UHFFFAOYSA-N
XLogP2.18
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 7605212
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 33327168
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9141622
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 2601871
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2411931
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 40744437
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 9141655
2-(cyclopropylmethylamino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 119691502
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 7605214
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 18580859
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24519850
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 7627027

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 18227488) is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCNC(=O)CSc2nnc(C3CC3)n2N)cc1.
What is the InChIKey of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is AAYWIABAXZQGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS2/c1-11-2-6-13(7-3-11)23-9-8-18-14(22)10-24-16-20-19-15(21(16)17)12-4-5-12/h2-3,6-7,12H,4-5,8-10,17H2,1H3,(H,18,22).
What are the key properties of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 363.51 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 18227488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).