2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide

C22H21N5O2S — CID 53156630

IUPAC2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CNC(=O)Cn2nc3cc(C)nc(-c4ccccc4)n3c2=O)cc1
InChIInChI=1S/C22H21N5O2S/c1-15-12-19-25-26(14-20(28)23-13-16-8-10-18(30-2)11-9-16)22(29)27(19)21(24-15)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,23,28)
InChIKeyHIHONOVIJZLMKU-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.90
Rot. Bonds6

About 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide

2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide (PubChem CID 53156630) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
PubChem CID53156630
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CNC(=O)Cn2nc3cc(C)nc(-c4ccccc4)n3c2=O)cc1
InChIInChI=1S/C22H21N5O2S/c1-15-12-19-25-26(14-20(28)23-13-16-8-10-18(30-2)11-9-16)22(29)27(19)21(24-15)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,23,28)
InChIKeyHIHONOVIJZLMKU-UHFFFAOYSA-N
XLogP2.90
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53156568
N-[(4-fluorophenyl)methyl]-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 95920407
2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-phenylpropyl)acetamide
CID 50926989
N-(3-methoxyphenyl)-2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 53156563
2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53201351
N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 50927047
4-(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 20948437
N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53156653
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 134019436
N-cyclopentyl-2-[5-(4-methoxyphenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53156634
2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 53156606
N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53156670

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide (CID 53156630) is 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide is CSc1ccc(CNC(=O)Cn2nc3cc(C)nc(-c4ccccc4)n3c2=O)cc1.
What is the InChIKey of 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is HIHONOVIJZLMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-15-12-19-25-26(14-20(28)23-13-16-8-10-18(30-2)11-9-16)22(29)27(19)21(24-15)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,23,28).
What are the key properties of 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide?
2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 419.51 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 53156630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).