2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H20N6OS2 — CID 646705

IUPAC2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(Cc2csc(Nc3ccccc3)n2)n1Cc1ccccc1
InChIInChI=1S/C21H20N6OS2/c22-18(28)14-30-21-26-25-19(27(21)12-15-7-3-1-4-8-15)11-17-13-29-20(24-17)23-16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H2,22,28)(H,23,24)
InChIKeyLLETXOOVFYDBOH-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.69
Rot. Bonds9

About 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 646705) has the molecular formula C21H20N6OS2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID646705
Molecular FormulaC21H20N6OS2
Molecular Weight436.57 g/mol
Exact Mass436.11
IUPAC Name2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(Cc2csc(Nc3ccccc3)n2)n1Cc1ccccc1
InChIInChI=1S/C21H20N6OS2/c22-18(28)14-30-21-26-25-19(27(21)12-15-7-3-1-4-8-15)11-17-13-29-20(24-17)23-16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H2,22,28)(H,23,24)
InChIKeyLLETXOOVFYDBOH-UHFFFAOYSA-N
XLogP3.69
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 646705) is 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(Cc2csc(Nc3ccccc3)n2)n1Cc1ccccc1.
What is the InChIKey of 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LLETXOOVFYDBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS2/c22-18(28)14-30-21-26-25-19(27(21)12-15-7-3-1-4-8-15)11-17-13-29-20(24-17)23-16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H2,22,28)(H,23,24).
What are the key properties of 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 436.57 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 646705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).