N-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide

C13H10BrN5OS — CID 1458066

IUPACN-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2ncccn12)Nc1ccccc1Br
InChIInChI=1S/C13H10BrN5OS/c14-9-4-1-2-5-10(9)16-11(20)8-21-13-18-17-12-15-6-3-7-19(12)13/h1-7H,8H2,(H,16,20)
InChIKeyWYIDYOLEILQTGM-UHFFFAOYSA-N
MW364.23 g/mol
LogP2.62
Rot. Bonds4

About N-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide

N-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide (PubChem CID 1458066) has the molecular formula C13H10BrN5OS and a molecular weight of 364.23 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide
PubChem CID1458066
Molecular FormulaC13H10BrN5OS
Molecular Weight364.23 g/mol
Exact Mass362.98
IUPAC NameN-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2ncccn12)Nc1ccccc1Br
InChIInChI=1S/C13H10BrN5OS/c14-9-4-1-2-5-10(9)16-11(20)8-21-13-18-17-12-15-6-3-7-19(12)13/h1-7H,8H2,(H,16,20)
InChIKeyWYIDYOLEILQTGM-UHFFFAOYSA-N
XLogP2.62
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide
CID 43816419
N-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300467
N-(2-bromophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2041138
N-(2-bromophenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide
CID 50786995
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide
CID 2603961
N-(2-bromophenyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 17440485
N-(2-bromophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163903
N-(2-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2340829
2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4206792
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 2590988
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-bromophenyl)acetamide
CID 2171104
N-(2-bromophenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2043457

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide?
The IUPAC name of N-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide (CID 1458066) is N-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide is O=C(CSc1nnc2ncccn12)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide?
The InChIKey is WYIDYOLEILQTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5OS/c14-9-4-1-2-5-10(9)16-11(20)8-21-13-18-17-12-15-6-3-7-19(12)13/h1-7H,8H2,(H,16,20).
What are the key properties of N-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide?
N-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide has a molecular weight of 364.23 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 1458066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).