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

C20H16Cl2N6O2 — CID 45030151

IUPACN-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)c(Cl)c1
InChIInChI=1S/C20H16Cl2N6O2/c1-12-2-7-16(15(22)8-12)24-17(29)10-27-11-23-19-18(20(27)30)25-26-28(19)9-13-3-5-14(21)6-4-13/h2-8,11H,9-10H2,1H3,(H,24,29)
InChIKeyOFGCXFCZUUCJEM-UHFFFAOYSA-N
MW443.29 g/mol
LogP3.29
Rot. Bonds5

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

N-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 45030151) has the molecular formula C20H16Cl2N6O2 and a molecular weight of 443.29 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID45030151
Molecular FormulaC20H16Cl2N6O2
Molecular Weight443.29 g/mol
Exact Mass442.07
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)c(Cl)c1
InChIInChI=1S/C20H16Cl2N6O2/c1-12-2-7-16(15(22)8-12)24-17(29)10-27-11-23-19-18(20(27)30)25-26-28(19)9-13-3-5-14(21)6-4-13/h2-8,11H,9-10H2,1H3,(H,24,29)
InChIKeyOFGCXFCZUUCJEM-UHFFFAOYSA-N
XLogP3.29
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Asn06917370
CID 135439060
3-(4-chlorobenzyl)-6-(2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
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5-Amino-N-[(2-chlorophenyl)methyl]-1-{[(3,5-dimethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide
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CID 16195693
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5-amino-N-(2,5-dichlorophenyl)-1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 27261544
4-[3-[(3-chlorophenyl)methyl]-7-oxo-2H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)-1-piperidinecarboxamide
CID 135418114
4-[3-(3-Chloro-benzyl)-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-piperidine-1-carboxylic acid p-tolylamide
CID 135449513
4-[3-[(3-chlorophenyl)methyl]-7-oxo-2H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 135450647
3-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 45030151) is N-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is Cc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is OFGCXFCZUUCJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6O2/c1-12-2-7-16(15(22)8-12)24-17(29)10-27-11-23-19-18(20(27)30)25-26-28(19)9-13-3-5-14(21)6-4-13/h2-8,11H,9-10H2,1H3,(H,24,29).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 443.29 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 45030151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).