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

C19H25N7OS — CID 45351545

IUPAC2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1cc(C)n(-c2nnc(SCC(=O)NC(C)CCc3ccccc3)n2N)n1
InChIInChI=1S/C19H25N7OS/c1-13(9-10-16-7-5-4-6-8-16)21-17(27)12-28-19-23-22-18(25(19)20)26-15(3)11-14(2)24-26/h4-8,11,13H,9-10,12,20H2,1-3H3,(H,21,27)
InChIKeySNJWFPOUIVJDQH-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.02
Rot. Bonds8

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

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 45351545) has the molecular formula C19H25N7OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
PubChem CID45351545
Molecular FormulaC19H25N7OS
Molecular Weight399.52 g/mol
Exact Mass399.18
IUPAC Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1cc(C)n(-c2nnc(SCC(=O)NC(C)CCc3ccccc3)n2N)n1
InChIInChI=1S/C19H25N7OS/c1-13(9-10-16-7-5-4-6-8-16)21-17(27)12-28-19-23-22-18(25(19)20)26-15(3)11-14(2)24-26/h4-8,11,13H,9-10,12,20H2,1-3H3,(H,21,27)
InChIKeySNJWFPOUIVJDQH-UHFFFAOYSA-N
XLogP2.02
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8628797
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2340330
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 8628892
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 8628910
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 8628817
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 55426494
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 8628515
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 40698354
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 42902692
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 8628389
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 8628405
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 55426635

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-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide (CID 45351545) is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide is Cc1cc(C)n(-c2nnc(SCC(=O)NC(C)CCc3ccccc3)n2N)n1.
What is the InChIKey of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is SNJWFPOUIVJDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7OS/c1-13(9-10-16-7-5-4-6-8-16)21-17(27)12-28-19-23-22-18(25(19)20)26-15(3)11-14(2)24-26/h4-8,11,13H,9-10,12,20H2,1-3H3,(H,21,27).
What are the key properties of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 399.52 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 45351545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).