(7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

C21H20N6O3S — CID 136836211

IUPAC(7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(SCc4ccccc4)nn32)cc1
InChIInChI=1S/C21H20N6O3S/c1-13(28)22-15-7-9-16(10-8-15)23-19(30)17-11-18(29)24-20-25-21(26-27(17)20)31-12-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H,22,28)(H,23,30)(H,24,25,26,29)/t17-/m1/s1
InChIKeyKPEALYHAHNCYLF-QGZVFWFLSA-N
MW436.50 g/mol
LogP3.05
Rot. Bonds6

About (7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

(7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 136836211) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is (7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID136836211
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name(7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(SCc4ccccc4)nn32)cc1
InChIInChI=1S/C21H20N6O3S/c1-13(28)22-15-7-9-16(10-8-15)23-19(30)17-11-18(29)24-20-25-21(26-27(17)20)31-12-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H,22,28)(H,23,30)(H,24,25,26,29)/t17-/m1/s1
InChIKeyKPEALYHAHNCYLF-QGZVFWFLSA-N
XLogP3.05
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide with MolForge

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Related Compounds

(7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135934192
2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135616287
(7R)-2-benzylsulfanyl-N-(5-chloro-2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 136718216
(7S)-N-(4-acetamidophenyl)-5-oxo-2-propyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135958099
N-(4-ethylphenyl)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4975049
(7R)-2-(2-methylpropyl)-5-oxo-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135881600
(7S)-5-oxo-2-phenyl-N-(4-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135938240
(7R)-N-(4-ethylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 137095726
N-(4-acetamidophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 3160703
2-methylsulfanyl-5-oxo-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135616280
2-(2-benzylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl)-N-(4-fluorophenyl)acetamide
CID 135629927
2-(4-chlorophenyl)-N-(4-ethylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4909447

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of (7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (CID 136836211) is (7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for (7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for (7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(SCc4ccccc4)nn32)cc1.
What is the InChIKey of (7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is KPEALYHAHNCYLF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-13(28)22-15-7-9-16(10-8-15)23-19(30)17-11-18(29)24-20-25-21(26-27(17)20)31-12-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H,22,28)(H,23,30)(H,24,25,26,29)/t17-/m1/s1.
What are the key properties of (7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
(7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 136836211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).