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

C20H20N8O2S — CID 4848204

IUPAC2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSc2nnc(-c3cccnc3)n2N)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20N8O2S/c1-13-17(19(30)28(26(13)2)15-8-4-3-5-9-15)23-16(29)12-31-20-25-24-18(27(20)21)14-7-6-10-22-11-14/h3-11H,12,21H2,1-2H3,(H,23,29)
InChIKeyPIFYTZCTRJXYDD-UHFFFAOYSA-N
MW436.50 g/mol
LogP1.58
Rot. Bonds6

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

2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 4848204) has the molecular formula C20H20N8O2S and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID4848204
Molecular FormulaC20H20N8O2S
Molecular Weight436.50 g/mol
Exact Mass436.14
IUPAC Name2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSc2nnc(-c3cccnc3)n2N)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20N8O2S/c1-13-17(19(30)28(26(13)2)15-8-4-3-5-9-15)23-16(29)12-31-20-25-24-18(27(20)21)14-7-6-10-22-11-14/h3-11H,12,21H2,1-2H3,(H,23,29)
InChIKeyPIFYTZCTRJXYDD-UHFFFAOYSA-N
XLogP1.58
TPSA125.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 4848204) is 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CSc2nnc(-c3cccnc3)n2N)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is PIFYTZCTRJXYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O2S/c1-13-17(19(30)28(26(13)2)15-8-4-3-5-9-15)23-16(29)12-31-20-25-24-18(27(20)21)14-7-6-10-22-11-14/h3-11H,12,21H2,1-2H3,(H,23,29).
What are the key properties of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 436.50 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 4848204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).