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

C20H15ClF3N5O — CID 135616490

IUPAC7-(4-chlorophenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(c2ccc(Cl)cc2)n2ncnc2N1
InChIInChI=1S/C20H15ClF3N5O/c1-11-16(18(30)28-15-4-2-3-13(9-15)20(22,23)24)17(12-5-7-14(21)8-6-12)29-19(27-11)25-10-26-29/h2-10,17H,1H3,(H,28,30)(H,25,26,27)
InChIKeySCRNVJXEAWZTEC-UHFFFAOYSA-N
MW433.82 g/mol
LogP4.88
Rot. Bonds3

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

7-(4-chlorophenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135616490) has the molecular formula C20H15ClF3N5O and a molecular weight of 433.82 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135616490
Molecular FormulaC20H15ClF3N5O
Molecular Weight433.82 g/mol
Exact Mass433.09
IUPAC Name7-(4-chlorophenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(c2ccc(Cl)cc2)n2ncnc2N1
InChIInChI=1S/C20H15ClF3N5O/c1-11-16(18(30)28-15-4-2-3-13(9-15)20(22,23)24)17(12-5-7-14(21)8-6-12)29-19(27-11)25-10-26-29/h2-10,17H,1H3,(H,28,30)(H,25,26,27)
InChIKeySCRNVJXEAWZTEC-UHFFFAOYSA-N
XLogP4.88
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.82
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(4-chlorophenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135616490) is 7-(4-chlorophenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(4-chlorophenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(4-chlorophenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(c2ccc(Cl)cc2)n2ncnc2N1.
What is the InChIKey of 7-(4-chlorophenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is SCRNVJXEAWZTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O/c1-11-16(18(30)28-15-4-2-3-13(9-15)20(22,23)24)17(12-5-7-14(21)8-6-12)29-19(27-11)25-10-26-29/h2-10,17H,1H3,(H,28,30)(H,25,26,27).
What are the key properties of 7-(4-chlorophenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(4-chlorophenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 433.82 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135616490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).