N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-methoxybenzamide

C22H20ClN5O2 — CID 50749028

IUPACN-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N(Cc1nc2nc(C)cc(C)n2n1)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5O2/c1-14-12-15(2)28-22(24-14)25-20(26-28)13-27(17-10-8-16(23)9-11-17)21(29)18-6-4-5-7-19(18)30-3/h4-12H,13H2,1-3H3
InChIKeyRQCXVGBXQUZRNV-UHFFFAOYSA-N
MW421.89 g/mol
LogP4.25
Rot. Bonds5

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

N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-methoxybenzamide (PubChem CID 50749028) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-methoxybenzamide
PubChem CID50749028
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC NameN-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N(Cc1nc2nc(C)cc(C)n2n1)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5O2/c1-14-12-15(2)28-22(24-14)25-20(26-28)13-27(17-10-8-16(23)9-11-17)21(29)18-6-4-5-7-19(18)30-3/h4-12H,13H2,1-3H3
InChIKeyRQCXVGBXQUZRNV-UHFFFAOYSA-N
XLogP4.25
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-methoxybenzamide?
The IUPAC name of N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-methoxybenzamide (CID 50749028) is N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-methoxybenzamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-methoxybenzamide?
The canonical SMILES for N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-methoxybenzamide is COc1ccccc1C(=O)N(Cc1nc2nc(C)cc(C)n2n1)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-methoxybenzamide?
The InChIKey is RQCXVGBXQUZRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-14-12-15(2)28-22(24-14)25-20(26-28)13-27(17-10-8-16(23)9-11-17)21(29)18-6-4-5-7-19(18)30-3/h4-12H,13H2,1-3H3.
What are the key properties of N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-methoxybenzamide?
N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-methoxybenzamide has a molecular weight of 421.89 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-methoxybenzamide is sourced from PubChem (CID 50749028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).