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

C19H16N6OS2 — CID 3214390

IUPAC2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1nccs1
InChIInChI=1S/C19H16N6OS2/c26-16(22-18-21-10-11-27-18)13-28-19-24-23-17(15-6-8-20-9-7-15)25(19)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,21,22,26)
InChIKeyMEPFEHPXYAZWEU-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.58
Rot. Bonds7

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

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 3214390) has the molecular formula C19H16N6OS2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID3214390
Molecular FormulaC19H16N6OS2
Molecular Weight408.51 g/mol
Exact Mass408.08
IUPAC Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1nccs1
InChIInChI=1S/C19H16N6OS2/c26-16(22-18-21-10-11-27-18)13-28-19-24-23-17(15-6-8-20-9-7-15)25(19)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,21,22,26)
InChIKeyMEPFEHPXYAZWEU-UHFFFAOYSA-N
XLogP3.58
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 3214390) is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1nccs1.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is MEPFEHPXYAZWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6OS2/c26-16(22-18-21-10-11-27-18)13-28-19-24-23-17(15-6-8-20-9-7-15)25(19)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,21,22,26).
What are the key properties of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 408.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3214390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).