2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide

C18H24N8O3S2 — CID 55426414

IUPAC2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide
SMILESCc1cc(C)n(-c2nnc(SC(C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)n2N)n1
InChIInChI=1S/C18H24N8O3S2/c1-11-9-12(2)26(23-11)17-21-22-18(25(17)19)30-13(3)16(27)20-14-7-6-8-15(10-14)31(28,29)24(4)5/h6-10,13H,19H2,1-5H3,(H,20,27)
InChIKeyHSVGCJDXAFBYFQ-UHFFFAOYSA-N
MW464.58 g/mol
LogP1.16
Rot. Bonds7

About 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide (PubChem CID 55426414) has the molecular formula C18H24N8O3S2 and a molecular weight of 464.58 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide
PubChem CID55426414
Molecular FormulaC18H24N8O3S2
Molecular Weight464.58 g/mol
Exact Mass464.14
IUPAC Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide
SMILESCc1cc(C)n(-c2nnc(SC(C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)n2N)n1
InChIInChI=1S/C18H24N8O3S2/c1-11-9-12(2)26(23-11)17-21-22-18(25(17)19)30-13(3)16(27)20-14-7-6-8-15(10-14)31(28,29)24(4)5/h6-10,13H,19H2,1-5H3,(H,20,27)
InChIKeyHSVGCJDXAFBYFQ-UHFFFAOYSA-N
XLogP1.16
TPSA141.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]propanamide
CID 55426440
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide
CID 55426430
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 55502688
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)propanamide
CID 51237183
(2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 8628966
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 55426687
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 55426573
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 55476677
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(2-fluorophenyl)sulfanylpropanamide
CID 7964995
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 29406124
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 42928911
(2S)-2-(2,4-difluorophenyl)sulfanyl-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 9046565

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-[3-(dimethylsulfamoyl)phenyl]propanamide?
The IUPAC name of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide (CID 55426414) is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide is Cc1cc(C)n(-c2nnc(SC(C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)n2N)n1.
What is the InChIKey of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide?
The InChIKey is HSVGCJDXAFBYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O3S2/c1-11-9-12(2)26(23-11)17-21-22-18(25(17)19)30-13(3)16(27)20-14-7-6-8-15(10-14)31(28,29)24(4)5/h6-10,13H,19H2,1-5H3,(H,20,27).
What are the key properties of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide?
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide has a molecular weight of 464.58 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-[3-(dimethylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 55426414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).