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

C20H19N7OS — CID 2816031

IUPACN-(5-methyl-2-phenylpyrazol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2C)n(-c2ccccc2)n1
InChIInChI=1S/C20H19N7OS/c1-14-12-17(27(25-14)16-6-4-3-5-7-16)22-18(28)13-29-20-24-23-19(26(20)2)15-8-10-21-11-9-15/h3-12H,13H2,1-2H3,(H,22,28)
InChIKeyJKBMYASOAAMGDI-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.10
Rot. Bonds6

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

N-(5-methyl-2-phenylpyrazol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2816031) has the molecular formula C20H19N7OS and a molecular weight of 405.49 g/mol. Its IUPAC name is N-(5-methyl-2-phenylpyrazol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-2-phenylpyrazol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2816031
Molecular FormulaC20H19N7OS
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC NameN-(5-methyl-2-phenylpyrazol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2C)n(-c2ccccc2)n1
InChIInChI=1S/C20H19N7OS/c1-14-12-17(27(25-14)16-6-4-3-5-7-16)22-18(28)13-29-20-24-23-19(26(20)2)15-8-10-21-11-9-15/h3-12H,13H2,1-2H3,(H,22,28)
InChIKeyJKBMYASOAAMGDI-UHFFFAOYSA-N
XLogP3.10
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2-phenylpyrazol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-methyl-2-phenylpyrazol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2816031) is N-(5-methyl-2-phenylpyrazol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-2-phenylpyrazol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-2-phenylpyrazol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2C)n(-c2ccccc2)n1.
What is the InChIKey of N-(5-methyl-2-phenylpyrazol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JKBMYASOAAMGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS/c1-14-12-17(27(25-14)16-6-4-3-5-7-16)22-18(28)13-29-20-24-23-19(26(20)2)15-8-10-21-11-9-15/h3-12H,13H2,1-2H3,(H,22,28).
What are the key properties of N-(5-methyl-2-phenylpyrazol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(5-methyl-2-phenylpyrazol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 405.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-2-phenylpyrazol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2816031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).