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

C19H14BrClFN5O — CID 4127150

IUPAC7-(2-bromo-6-fluorophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2c(F)cccc2Br)n2ncnc2N1
InChIInChI=1S/C19H14BrClFN5O/c1-10-15(18(28)26-12-7-5-11(21)6-8-12)17(27-19(25-10)23-9-24-27)16-13(20)3-2-4-14(16)22/h2-9,17H,1H3,(H,26,28)(H,23,24,25)
InChIKeyDOVGKJKPPUWPPC-UHFFFAOYSA-N
MW462.71 g/mol
LogP4.76
Rot. Bonds3

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

7-(2-bromo-6-fluorophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4127150) has the molecular formula C19H14BrClFN5O and a molecular weight of 462.71 g/mol. Its IUPAC name is 7-(2-bromo-6-fluorophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(2-bromo-6-fluorophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4127150
Molecular FormulaC19H14BrClFN5O
Molecular Weight462.71 g/mol
Exact Mass461.01
IUPAC Name7-(2-bromo-6-fluorophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2c(F)cccc2Br)n2ncnc2N1
InChIInChI=1S/C19H14BrClFN5O/c1-10-15(18(28)26-12-7-5-11(21)6-8-12)17(27-19(25-10)23-9-24-27)16-13(20)3-2-4-14(16)22/h2-9,17H,1H3,(H,26,28)(H,23,24,25)
InChIKeyDOVGKJKPPUWPPC-UHFFFAOYSA-N
XLogP4.76
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.71
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-bromo-6-fluorophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(2-bromo-6-fluorophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4127150) is 7-(2-bromo-6-fluorophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(2-bromo-6-fluorophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(2-bromo-6-fluorophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2c(F)cccc2Br)n2ncnc2N1.
What is the InChIKey of 7-(2-bromo-6-fluorophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is DOVGKJKPPUWPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClFN5O/c1-10-15(18(28)26-12-7-5-11(21)6-8-12)17(27-19(25-10)23-9-24-27)16-13(20)3-2-4-14(16)22/h2-9,17H,1H3,(H,26,28)(H,23,24,25).
What are the key properties of 7-(2-bromo-6-fluorophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(2-bromo-6-fluorophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 462.71 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromo-6-fluorophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4127150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).