3-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide

C23H22ClN5O2 — CID 50749216

IUPAC3-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(N(Cc2nc3nc(C)cc(C)n3n2)C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H22ClN5O2/c1-4-31-20-10-8-19(9-11-20)28(22(30)17-6-5-7-18(24)13-17)14-21-26-23-25-15(2)12-16(3)29(23)27-21/h5-13H,4,14H2,1-3H3
InChIKeyZTBVNGDRCXSJCQ-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.64
Rot. Bonds6

About 3-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide

3-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide (PubChem CID 50749216) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 3-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide
PubChem CID50749216
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name3-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(N(Cc2nc3nc(C)cc(C)n3n2)C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H22ClN5O2/c1-4-31-20-10-8-19(9-11-20)28(22(30)17-6-5-7-18(24)13-17)14-21-26-23-25-15(2)12-16(3)29(23)27-21/h5-13H,4,14H2,1-3H3
InChIKeyZTBVNGDRCXSJCQ-UHFFFAOYSA-N
XLogP4.64
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide?
The IUPAC name of 3-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide (CID 50749216) is 3-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide?
The canonical SMILES for 3-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide is CCOc1ccc(N(Cc2nc3nc(C)cc(C)n3n2)C(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide?
The InChIKey is ZTBVNGDRCXSJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-4-31-20-10-8-19(9-11-20)28(22(30)17-6-5-7-18(24)13-17)14-21-26-23-25-15(2)12-16(3)29(23)27-21/h5-13H,4,14H2,1-3H3.
What are the key properties of 3-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide?
3-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide has a molecular weight of 435.92 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide is sourced from PubChem (CID 50749216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).