N-[(2-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methylbenzamide

C22H20ClN5O2 — CID 53046126

IUPACN-[(2-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(Cc1ccccc1Cl)c1nc2nc(C)c(C)c(=O)n2[nH]1
InChIInChI=1S/C22H20ClN5O2/c1-13-8-4-6-10-17(13)20(30)27(12-16-9-5-7-11-18(16)23)22-25-21-24-15(3)14(2)19(29)28(21)26-22/h4-11H,12H2,1-3H3,(H,24,25,26)
InChIKeyVAKLJGVEVMVPEL-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.84
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methylbenzamide

N-[(2-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methylbenzamide (PubChem CID 53046126) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methylbenzamide
PubChem CID53046126
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC NameN-[(2-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(Cc1ccccc1Cl)c1nc2nc(C)c(C)c(=O)n2[nH]1
InChIInChI=1S/C22H20ClN5O2/c1-13-8-4-6-10-17(13)20(30)27(12-16-9-5-7-11-18(16)23)22-25-21-24-15(3)14(2)19(29)28(21)26-22/h4-11H,12H2,1-3H3,(H,24,25,26)
InChIKeyVAKLJGVEVMVPEL-UHFFFAOYSA-N
XLogP3.84
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methylbenzamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methylbenzamide (CID 53046126) is N-[(2-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methylbenzamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methylbenzamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methylbenzamide is Cc1ccccc1C(=O)N(Cc1ccccc1Cl)c1nc2nc(C)c(C)c(=O)n2[nH]1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methylbenzamide?
The InChIKey is VAKLJGVEVMVPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-13-8-4-6-10-17(13)20(30)27(12-16-9-5-7-11-18(16)23)22-25-21-24-15(3)14(2)19(29)28(21)26-22/h4-11H,12H2,1-3H3,(H,24,25,26).
What are the key properties of N-[(2-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methylbenzamide?
N-[(2-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methylbenzamide has a molecular weight of 421.89 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methylbenzamide is sourced from PubChem (CID 53046126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).