N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide

C22H20ClN5O — CID 50749053

IUPACN-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(Cc2nc3nc(C)cc(C)n3n2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H20ClN5O/c1-14-7-9-17(10-8-14)21(29)27(19-6-4-5-18(23)12-19)13-20-25-22-24-15(2)11-16(3)28(22)26-20/h4-12H,13H2,1-3H3
InChIKeyWIANYZDOCSUQDV-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.55
Rot. Bonds4

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

N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide (PubChem CID 50749053) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide
PubChem CID50749053
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC NameN-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(Cc2nc3nc(C)cc(C)n3n2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H20ClN5O/c1-14-7-9-17(10-8-14)21(29)27(19-6-4-5-18(23)12-19)13-20-25-22-24-15(2)11-16(3)28(22)26-20/h4-12H,13H2,1-3H3
InChIKeyWIANYZDOCSUQDV-UHFFFAOYSA-N
XLogP4.55
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide?
The IUPAC name of N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide (CID 50749053) is N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide is Cc1ccc(C(=O)N(Cc2nc3nc(C)cc(C)n3n2)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide?
The InChIKey is WIANYZDOCSUQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-14-7-9-17(10-8-14)21(29)27(19-6-4-5-18(23)12-19)13-20-25-22-24-15(2)11-16(3)28(22)26-20/h4-12H,13H2,1-3H3.
What are the key properties of N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide?
N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide has a molecular weight of 405.89 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide is sourced from PubChem (CID 50749053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).