2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide

C18H20N8OS — CID 55424586

IUPAC2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
SMILESCc1cc(C)n(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)n2N)n1
InChIInChI=1S/C18H20N8OS/c1-13-11-14(2)26(23-13)17-21-22-18(25(17)20)28-12-16(27)24(10-6-9-19)15-7-4-3-5-8-15/h3-5,7-8,11H,6,10,12,20H2,1-2H3
InChIKeyPKUVWJODVRHVOP-UHFFFAOYSA-N
MW396.48 g/mol
LogP1.83
Rot. Bonds7

About 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide (PubChem CID 55424586) has the molecular formula C18H20N8OS and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
PubChem CID55424586
Molecular FormulaC18H20N8OS
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
SMILESCc1cc(C)n(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)n2N)n1
InChIInChI=1S/C18H20N8OS/c1-13-11-14(2)26(23-13)17-21-22-18(25(17)20)28-12-16(27)24(10-6-9-19)15-7-4-3-5-8-15/h3-5,7-8,11H,6,10,12,20H2,1-2H3
InChIKeyPKUVWJODVRHVOP-UHFFFAOYSA-N
XLogP1.83
TPSA118.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 55493158

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
The IUPAC name of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide (CID 55424586) is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
The canonical SMILES for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide is Cc1cc(C)n(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)n2N)n1.
What is the InChIKey of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
The InChIKey is PKUVWJODVRHVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8OS/c1-13-11-14(2)26(23-13)17-21-22-18(25(17)20)28-12-16(27)24(10-6-9-19)15-7-4-3-5-8-15/h3-5,7-8,11H,6,10,12,20H2,1-2H3.
What are the key properties of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide has a molecular weight of 396.48 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide is sourced from PubChem (CID 55424586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).