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

C26H23N7OS — CID 2816022

IUPAC2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C26H23N7OS/c1-19-16-23(33(31-19)22-10-6-3-7-11-22)28-24(34)18-35-26-30-29-25(21-12-14-27-15-13-21)32(26)17-20-8-4-2-5-9-20/h2-16H,17-18H2,1H3,(H,28,34)
InChIKeyRCHNYTSQKVSJLI-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.61
Rot. Bonds8

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

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide (PubChem CID 2816022) has the molecular formula C26H23N7OS and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
PubChem CID2816022
Molecular FormulaC26H23N7OS
Molecular Weight481.59 g/mol
Exact Mass481.17
IUPAC Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C26H23N7OS/c1-19-16-23(33(31-19)22-10-6-3-7-11-22)28-24(34)18-35-26-30-29-25(21-12-14-27-15-13-21)32(26)17-20-8-4-2-5-9-20/h2-16H,17-18H2,1H3,(H,28,34)
InChIKeyRCHNYTSQKVSJLI-UHFFFAOYSA-N
XLogP4.61
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.61
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-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide (CID 2816022) is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
The InChIKey is RCHNYTSQKVSJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7OS/c1-19-16-23(33(31-19)22-10-6-3-7-11-22)28-24(34)18-35-26-30-29-25(21-12-14-27-15-13-21)32(26)17-20-8-4-2-5-9-20/h2-16H,17-18H2,1H3,(H,28,34).
What are the key properties of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide has a molecular weight of 481.59 g/mol, XLogP of 4.61, 8 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-(5-methyl-2-phenylpyrazol-3-yl)acetamide is sourced from PubChem (CID 2816022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).