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

C20H18ClN5O3S — CID 136718216

IUPAC(7R)-2-benzylsulfanyl-N-(5-chloro-2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)Nc2nc(SCc3ccccc3)nn21
InChIInChI=1S/C20H18ClN5O3S/c1-29-16-8-7-13(21)9-14(16)22-18(28)15-10-17(27)23-19-24-20(25-26(15)19)30-11-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3,(H,22,28)(H,23,24,25,27)/t15-/m1/s1
InChIKeyIPYLVJVRDHZUSH-OAHLLOKOSA-N
MW443.92 g/mol
LogP3.75
Rot. Bonds6

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

(7R)-2-benzylsulfanyl-N-(5-chloro-2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 136718216) has the molecular formula C20H18ClN5O3S and a molecular weight of 443.92 g/mol. Its IUPAC name is (7R)-2-benzylsulfanyl-N-(5-chloro-2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7R)-2-benzylsulfanyl-N-(5-chloro-2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID136718216
Molecular FormulaC20H18ClN5O3S
Molecular Weight443.92 g/mol
Exact Mass443.08
IUPAC Name(7R)-2-benzylsulfanyl-N-(5-chloro-2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)Nc2nc(SCc3ccccc3)nn21
InChIInChI=1S/C20H18ClN5O3S/c1-29-16-8-7-13(21)9-14(16)22-18(28)15-10-17(27)23-19-24-20(25-26(15)19)30-11-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3,(H,22,28)(H,23,24,25,27)/t15-/m1/s1
InChIKeyIPYLVJVRDHZUSH-OAHLLOKOSA-N
XLogP3.75
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7R)-2-benzylsulfanyl-N-(5-chloro-2-methoxyphenyl)-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)-N-(5-chloro-2-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135938233
(7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 136836211
(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)-N-(2-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135830439
(7R)-N-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 136865734
N-(2-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4904884
N-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135633526
2-[(6S)-2-benzylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]-N-(2,4-dichlorophenyl)acetamide
CID 135904118
(7R)-N-(2-methoxyphenyl)-2-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135881632
(7R)-2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136720245
4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 136720290

Frequently Asked Questions

What is the IUPAC name of (7R)-2-benzylsulfanyl-N-(5-chloro-2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of (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) is (7R)-2-benzylsulfanyl-N-(5-chloro-2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for (7R)-2-benzylsulfanyl-N-(5-chloro-2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for (7R)-2-benzylsulfanyl-N-(5-chloro-2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)Nc2nc(SCc3ccccc3)nn21.
What is the InChIKey of (7R)-2-benzylsulfanyl-N-(5-chloro-2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is IPYLVJVRDHZUSH-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H18ClN5O3S/c1-29-16-8-7-13(21)9-14(16)22-18(28)15-10-17(27)23-19-24-20(25-26(15)19)30-11-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3,(H,22,28)(H,23,24,25,27)/t15-/m1/s1.
What are the key properties of (7R)-2-benzylsulfanyl-N-(5-chloro-2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
(7R)-2-benzylsulfanyl-N-(5-chloro-2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 443.92 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-benzylsulfanyl-N-(5-chloro-2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 136718216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).