N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C19H14BrN5O2S — CID 135870187

IUPACN-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)Nc1ccc(Br)cc1
InChIInChI=1S/C19H14BrN5O2S/c20-13-6-8-14(9-7-13)21-17(27)11-28-19-24-23-18-22-16(26)10-15(25(18)19)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,27)(H,22,23,26)
InChIKeyPLMIFNUBRUCYQB-UHFFFAOYSA-N
MW456.33 g/mol
LogP3.58
Rot. Bonds5

About N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135870187) has the molecular formula C19H14BrN5O2S and a molecular weight of 456.33 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID135870187
Molecular FormulaC19H14BrN5O2S
Molecular Weight456.33 g/mol
Exact Mass455.01
IUPAC NameN-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)Nc1ccc(Br)cc1
InChIInChI=1S/C19H14BrN5O2S/c20-13-6-8-14(9-7-13)21-17(27)11-28-19-24-23-18-22-16(26)10-15(25(18)19)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,27)(H,22,23,26)
InChIKeyPLMIFNUBRUCYQB-UHFFFAOYSA-N
XLogP3.58
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135986186
2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
CID 135429264
N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135954304
3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732004
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135816938
N-(4-acetylphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136636987
3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135882545
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135986180
2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 136636980
N-(4-bromophenyl)-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 1376031
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide
CID 135429269

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135870187) is N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is O=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is PLMIFNUBRUCYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5O2S/c20-13-6-8-14(9-7-13)21-17(27)11-28-19-24-23-18-22-16(26)10-15(25(18)19)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,27)(H,22,23,26).
What are the key properties of N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 456.33 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135870187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).