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

C16H18BrN7OS — CID 55426430

IUPAC2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide
SMILESCc1cc(C)n(-c2nnc(SC(C)C(=O)Nc3ccc(Br)cc3)n2N)n1
InChIInChI=1S/C16H18BrN7OS/c1-9-8-10(2)24(22-9)15-20-21-16(23(15)18)26-11(3)14(25)19-13-6-4-12(17)5-7-13/h4-8,11H,18H2,1-3H3,(H,19,25)
InChIKeyUZTPMHJZYSQFBS-UHFFFAOYSA-N
MW436.34 g/mol
LogP2.68
Rot. Bonds5

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

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide (PubChem CID 55426430) has the molecular formula C16H18BrN7OS and a molecular weight of 436.34 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide
PubChem CID55426430
Molecular FormulaC16H18BrN7OS
Molecular Weight436.34 g/mol
Exact Mass435.05
IUPAC Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide
SMILESCc1cc(C)n(-c2nnc(SC(C)C(=O)Nc3ccc(Br)cc3)n2N)n1
InChIInChI=1S/C16H18BrN7OS/c1-9-8-10(2)24(22-9)15-20-21-16(23(15)18)26-11(3)14(25)19-13-6-4-12(17)5-7-13/h4-8,11H,18H2,1-3H3,(H,19,25)
InChIKeyUZTPMHJZYSQFBS-UHFFFAOYSA-N
XLogP2.68
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 52.68
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-(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
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-(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)phenyl]propanamide
CID 55426414
(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
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide
CID 7743454
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
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7743263
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)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7743579
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 55426494

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-bromophenyl)propanamide?
The IUPAC name of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide (CID 55426430) is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide.
What is the SMILES notation for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide?
The canonical SMILES for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide is Cc1cc(C)n(-c2nnc(SC(C)C(=O)Nc3ccc(Br)cc3)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-bromophenyl)propanamide?
The InChIKey is UZTPMHJZYSQFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN7OS/c1-9-8-10(2)24(22-9)15-20-21-16(23(15)18)26-11(3)14(25)19-13-6-4-12(17)5-7-13/h4-8,11H,18H2,1-3H3,(H,19,25).
What are the key properties of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide?
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide has a molecular weight of 436.34 g/mol, XLogP of 2.68, 5 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-bromophenyl)propanamide is sourced from PubChem (CID 55426430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).