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

C21H19N5OS2 — CID 650845

IUPAC2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cnc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)s1
InChIInChI=1S/C21H19N5OS2/c1-15-12-22-20(29-15)23-18(27)14-28-21-25-24-19(17-10-6-3-7-11-17)26(21)13-16-8-4-2-5-9-16/h2-12H,13-14H2,1H3,(H,22,23,27)
InChIKeyUCVZELOSGRELQR-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.49
Rot. Bonds7

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

2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 650845) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID650845
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC Name2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cnc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)s1
InChIInChI=1S/C21H19N5OS2/c1-15-12-22-20(29-15)23-18(27)14-28-21-25-24-19(17-10-6-3-7-11-17)26(21)13-16-8-4-2-5-9-16/h2-12H,13-14H2,1H3,(H,22,23,27)
InChIKeyUCVZELOSGRELQR-UHFFFAOYSA-N
XLogP4.49
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide (CID 650845) is 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide is Cc1cnc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)s1.
What is the InChIKey of 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is UCVZELOSGRELQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c1-15-12-22-20(29-15)23-18(27)14-28-21-25-24-19(17-10-6-3-7-11-17)26(21)13-16-8-4-2-5-9-16/h2-12H,13-14H2,1H3,(H,22,23,27).
What are the key properties of 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 421.55 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 650845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).