2-(4-chlorophenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C20H18ClN5O — CID 135437073

IUPAC2-(4-chlorophenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2cccc(C)c2)n2nc(-c3ccc(Cl)cc3)nc2N1
InChIInChI=1S/C20H18ClN5O/c1-11-4-3-5-14(10-11)17-16(18(22)27)12(2)23-20-24-19(25-26(17)20)13-6-8-15(21)9-7-13/h3-10,17H,1-2H3,(H2,22,27)(H,23,24,25)
InChIKeyJQZHIJVSJSFQFC-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.68
Rot. Bonds3

About 2-(4-chlorophenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-(4-chlorophenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135437073) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135437073
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name2-(4-chlorophenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2cccc(C)c2)n2nc(-c3ccc(Cl)cc3)nc2N1
InChIInChI=1S/C20H18ClN5O/c1-11-4-3-5-14(10-11)17-16(18(22)27)12(2)23-20-24-19(25-26(17)20)13-6-8-15(21)9-7-13/h3-10,17H,1-2H3,(H2,22,27)(H,23,24,25)
InChIKeyJQZHIJVSJSFQFC-UHFFFAOYSA-N
XLogP3.68
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135437073) is 2-(4-chlorophenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)C(c2cccc(C)c2)n2nc(-c3ccc(Cl)cc3)nc2N1.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JQZHIJVSJSFQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-11-4-3-5-14(10-11)17-16(18(22)27)12(2)23-20-24-19(25-26(17)20)13-6-8-15(21)9-7-13/h3-10,17H,1-2H3,(H2,22,27)(H,23,24,25).
What are the key properties of 2-(4-chlorophenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-(4-chlorophenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 379.85 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135437073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).