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

C21H19N5O2S — CID 135436980

IUPACN-(4-ethylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)cc1
InChIInChI=1S/C21H19N5O2S/c1-2-14-8-10-16(11-9-14)22-19(28)13-29-21-25-24-20-23-18(27)12-17(26(20)21)15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H,22,28)(H,23,24,27)
InChIKeyPPCSBNDOXRSMEJ-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.38
Rot. Bonds6

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

N-(4-ethylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135436980) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID135436980
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-(4-ethylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)cc1
InChIInChI=1S/C21H19N5O2S/c1-2-14-8-10-16(11-9-14)22-19(28)13-29-21-25-24-20-23-18(27)12-17(26(20)21)15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H,22,28)(H,23,24,27)
InChIKeyPPCSBNDOXRSMEJ-UHFFFAOYSA-N
XLogP3.38
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
N-(2-iodophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073593
N-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2974484
2-(5-Phenyl-2-propionyl-2H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-acetamide
CID 1206494
N-(2-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1319383
3-amino-N-(4-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole-4-carboxamide
CID 1489723
1-(isopropylthio)-4-(p-tolyl)-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-5(7H)-one
CID 1901813
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2463229
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4606416
2-(Benzylsulfanyl)-7-[4-(diethylamino)phenyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 5123164
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 7287267
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(o-tolyl)acetamide
CID 7862523

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135436980) is N-(4-ethylphenyl)-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-ethylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is PPCSBNDOXRSMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-2-14-8-10-16(11-9-14)22-19(28)13-29-21-25-24-20-23-18(27)12-17(26(20)21)15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H,22,28)(H,23,24,27).
What are the key properties of N-(4-ethylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 405.48 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135436980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).