N-(3-chlorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

C20H17ClN6O2 — CID 45030110

IUPACN-(3-chlorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCc1ccccc1Cn1nnc2c(=O)n(CC(=O)Nc3cccc(Cl)c3)cnc21
InChIInChI=1S/C20H17ClN6O2/c1-13-5-2-3-6-14(13)10-27-19-18(24-25-27)20(29)26(12-22-19)11-17(28)23-16-8-4-7-15(21)9-16/h2-9,12H,10-11H2,1H3,(H,23,28)
InChIKeyQEQGZEGWWLPFGQ-UHFFFAOYSA-N
MW408.85 g/mol
LogP2.64
Rot. Bonds5

About N-(3-chlorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

N-(3-chlorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 45030110) has the molecular formula C20H17ClN6O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID45030110
Molecular FormulaC20H17ClN6O2
Molecular Weight408.85 g/mol
Exact Mass408.11
IUPAC NameN-(3-chlorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCc1ccccc1Cn1nnc2c(=O)n(CC(=O)Nc3cccc(Cl)c3)cnc21
InChIInChI=1S/C20H17ClN6O2/c1-13-5-2-3-6-14(13)10-27-19-18(24-25-27)20(29)26(12-22-19)11-17(28)23-16-8-4-7-15(21)9-16/h2-9,12H,10-11H2,1H3,(H,23,28)
InChIKeyQEQGZEGWWLPFGQ-UHFFFAOYSA-N
XLogP2.64
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869465
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030121
N-(3,4-dimethoxyphenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030127
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869421
N-(4-ethoxyphenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030094
N-(3-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476442
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide
CID 20869514
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 45030338
2-[3-[(3-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4-dimethylphenyl)acetamide
CID 45030209
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
CID 7111071
3-[(2-chlorophenyl)methyl]-6-[(2-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 53331732
N-(3-chlorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869598

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 45030110) is N-(3-chlorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is Cc1ccccc1Cn1nnc2c(=O)n(CC(=O)Nc3cccc(Cl)c3)cnc21.
What is the InChIKey of N-(3-chlorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is QEQGZEGWWLPFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2/c1-13-5-2-3-6-14(13)10-27-19-18(24-25-27)20(29)26(12-22-19)11-17(28)23-16-8-4-7-15(21)9-16/h2-9,12H,10-11H2,1H3,(H,23,28).
What are the key properties of N-(3-chlorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(3-chlorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 408.85 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 45030110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).