5-(3-bromophenyl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C19H17BrN4O2 — CID 3386074

IUPAC5-(3-bromophenyl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(c3cccc(Br)c3)Nc3ncnn32)c(OC)c1
InChIInChI=1S/C19H17BrN4O2/c1-25-14-6-7-15(18(9-14)26-2)17-10-16(12-4-3-5-13(20)8-12)23-19-21-11-22-24(17)19/h3-11,17H,1-2H3,(H,21,22,23)
InChIKeyJCYRNUKWYQLAFF-UHFFFAOYSA-N
MW413.28 g/mol
LogP4.11
Rot. Bonds4

About 5-(3-bromophenyl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(3-bromophenyl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3386074) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is 5-(3-bromophenyl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3-bromophenyl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3386074
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name5-(3-bromophenyl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(c3cccc(Br)c3)Nc3ncnn32)c(OC)c1
InChIInChI=1S/C19H17BrN4O2/c1-25-14-6-7-15(18(9-14)26-2)17-10-16(12-4-3-5-13(20)8-12)23-19-21-11-22-24(17)19/h3-11,17H,1-2H3,(H,21,22,23)
InChIKeyJCYRNUKWYQLAFF-UHFFFAOYSA-N
XLogP4.11
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3-bromophenyl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3386074) is 5-(3-bromophenyl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3-bromophenyl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3-bromophenyl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(C2C=C(c3cccc(Br)c3)Nc3ncnn32)c(OC)c1.
What is the InChIKey of 5-(3-bromophenyl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JCYRNUKWYQLAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c1-25-14-6-7-15(18(9-14)26-2)17-10-16(12-4-3-5-13(20)8-12)23-19-21-11-22-24(17)19/h3-11,17H,1-2H3,(H,21,22,23).
What are the key properties of 5-(3-bromophenyl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(3-bromophenyl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 413.28 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3386074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).