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

C13H14BrN5OS — CID 2410062

IUPAC2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2cccc(Br)c2)nnc1C1CC1
InChIInChI=1S/C13H14BrN5OS/c14-9-2-1-3-10(6-9)16-11(20)7-21-13-18-17-12(19(13)15)8-4-5-8/h1-3,6,8H,4-5,7,15H2,(H,16,20)
InChIKeyZGJOYLIWJOPRDQ-UHFFFAOYSA-N
MW368.26 g/mol
LogP2.36
Rot. Bonds5

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

2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide (PubChem CID 2410062) has the molecular formula C13H14BrN5OS and a molecular weight of 368.26 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
PubChem CID2410062
Molecular FormulaC13H14BrN5OS
Molecular Weight368.26 g/mol
Exact Mass367.01
IUPAC Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2cccc(Br)c2)nnc1C1CC1
InChIInChI=1S/C13H14BrN5OS/c14-9-2-1-3-10(6-9)16-11(20)7-21-13-18-17-12(19(13)15)8-4-5-8/h1-3,6,8H,4-5,7,15H2,(H,16,20)
InChIKeyZGJOYLIWJOPRDQ-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 857023
2-[(4-amino-5-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide
CID 1994388
2-[(5-Cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2060551
2-((4-Amino-5-tert-butyl-4H-1,2,4-triazol-3-YL)thio)-N-(4-bromophenyl)acetamide
CID 3708790
N-(3-bromophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8970268
2-((3-Benzyl-1H-1,2,4-triazol-5-yl)thio)-N-(2-bromophenyl)acetamide
CID 1132739
N-tert-butyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2060552
N-(2-bromo-4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)thio]acetamide
CID 4415053
N-(4-Acetamidophenyl)-2-[(5-ethyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamide
CID 751941
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 2407876
N-(3-bromophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073044
(Z)-N-(4-bromophenyl)-3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 44226377

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide (CID 2410062) is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide is Nn1c(SCC(=O)Nc2cccc(Br)c2)nnc1C1CC1.
What is the InChIKey of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide?
The InChIKey is ZGJOYLIWJOPRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5OS/c14-9-2-1-3-10(6-9)16-11(20)7-21-13-18-17-12(19(13)15)8-4-5-8/h1-3,6,8H,4-5,7,15H2,(H,16,20).
What are the key properties of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide?
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide has a molecular weight of 368.26 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide is sourced from PubChem (CID 2410062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).