2-[[5-(2-amino-5-phenylthiophen-3-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H19N5OS2 — CID 3589529

IUPAC2-[[5-(2-amino-5-phenylthiophen-3-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2cc(-c3ccccc3)sc2N)n1Cc1ccccc1
InChIInChI=1S/C21H19N5OS2/c22-18(27)13-28-21-25-24-20(26(21)12-14-7-3-1-4-8-14)16-11-17(29-19(16)23)15-9-5-2-6-10-15/h1-11H,12-13,23H2,(H2,22,27)
InChIKeyKXYKKCBXUCRVOK-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.88
Rot. Bonds7

About 2-[[5-(2-amino-5-phenylthiophen-3-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-(2-amino-5-phenylthiophen-3-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3589529) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[[5-(2-amino-5-phenylthiophen-3-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-amino-5-phenylthiophen-3-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3589529
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC Name2-[[5-(2-amino-5-phenylthiophen-3-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2cc(-c3ccccc3)sc2N)n1Cc1ccccc1
InChIInChI=1S/C21H19N5OS2/c22-18(27)13-28-21-25-24-20(26(21)12-14-7-3-1-4-8-14)16-11-17(29-19(16)23)15-9-5-2-6-10-15/h1-11H,12-13,23H2,(H2,22,27)
InChIKeyKXYKKCBXUCRVOK-UHFFFAOYSA-N
XLogP3.88
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2-amino-5-phenylthiophen-3-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2432345
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2680194
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7269736
1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one
CID 561163
ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate
CID 3168130
1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 2586019
2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154701
2-[[4-benzyl-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 20896466
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 3531495
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1239283

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-amino-5-phenylthiophen-3-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-(2-amino-5-phenylthiophen-3-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3589529) is 2-[[5-(2-amino-5-phenylthiophen-3-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-(2-amino-5-phenylthiophen-3-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-(2-amino-5-phenylthiophen-3-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(-c2cc(-c3ccccc3)sc2N)n1Cc1ccccc1.
What is the InChIKey of 2-[[5-(2-amino-5-phenylthiophen-3-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KXYKKCBXUCRVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c22-18(27)13-28-21-25-24-20(26(21)12-14-7-3-1-4-8-14)16-11-17(29-19(16)23)15-9-5-2-6-10-15/h1-11H,12-13,23H2,(H2,22,27).
What are the key properties of 2-[[5-(2-amino-5-phenylthiophen-3-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-(2-amino-5-phenylthiophen-3-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 421.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-amino-5-phenylthiophen-3-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3589529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).