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

C13H14BrN5OS — CID 38667290

IUPAC2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
SMILESNc1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C1CC1
InChIInChI=1S/C13H14BrN5OS/c14-8-1-3-9(4-2-8)16-11(20)7-21-13-18-17-12(15)19(13)10-5-6-10/h1-4,10H,5-7H2,(H2,15,17)(H,16,20)
InChIKeyKTCSAPNYGHYOAJ-UHFFFAOYSA-N
MW368.26 g/mol
LogP2.69
Rot. Bonds5

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

2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide (PubChem CID 38667290) has the molecular formula C13H14BrN5OS and a molecular weight of 368.26 g/mol. Its IUPAC name is 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
PubChem CID38667290
Molecular FormulaC13H14BrN5OS
Molecular Weight368.26 g/mol
Exact Mass367.01
IUPAC Name2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
SMILESNc1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C1CC1
InChIInChI=1S/C13H14BrN5OS/c14-8-1-3-9(4-2-8)16-11(20)7-21-13-18-17-12(15)19(13)10-5-6-10/h1-4,10H,5-7H2,(H2,15,17)(H,16,20)
InChIKeyKTCSAPNYGHYOAJ-UHFFFAOYSA-N
XLogP2.69
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16516706
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2390190
N-(4-bromophenyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 47137410
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 38667470
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207
N-(4-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591507
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 16586007
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 16586256
N-(4-bromophenyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17303282
N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971535
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 8722900
2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
CID 135429264

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide (CID 38667290) is 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide is Nc1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C1CC1.
What is the InChIKey of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide?
The InChIKey is KTCSAPNYGHYOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5OS/c14-8-1-3-9(4-2-8)16-11(20)7-21-13-18-17-12(15)19(13)10-5-6-10/h1-4,10H,5-7H2,(H2,15,17)(H,16,20).
What are the key properties of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide?
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide has a molecular weight of 368.26 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 38667290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).