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

C20H16N8OS — CID 2816572

IUPACN-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C20H16N8OS/c1-27-19(14-7-9-22-10-8-14)25-26-20(27)30-13-17(29)24-18-15(11-21)12-23-28(18)16-5-3-2-4-6-16/h2-10,12H,13H2,1H3,(H,24,29)
InChIKeyWAPRFIRORBRYEY-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.67
Rot. Bonds6

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

N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2816572) has the molecular formula C20H16N8OS and a molecular weight of 416.47 g/mol. Its IUPAC name is N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2816572
Molecular FormulaC20H16N8OS
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC NameN-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C20H16N8OS/c1-27-19(14-7-9-22-10-8-14)25-26-20(27)30-13-17(29)24-18-15(11-21)12-23-28(18)16-5-3-2-4-6-16/h2-10,12H,13H2,1H3,(H,24,29)
InChIKeyWAPRFIRORBRYEY-UHFFFAOYSA-N
XLogP2.67
TPSA114.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2816572) is N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WAPRFIRORBRYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8OS/c1-27-19(14-7-9-22-10-8-14)25-26-20(27)30-13-17(29)24-18-15(11-21)12-23-28(18)16-5-3-2-4-6-16/h2-10,12H,13H2,1H3,(H,24,29).
What are the key properties of N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 416.47 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2816572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).