5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C19H20BrN5O — CID 2947391

IUPAC5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCCOc1ccc(C2CC(c3ccc(Br)cc3)Nc3nc(N)nn32)cc1
InChIInChI=1S/C19H20BrN5O/c1-2-26-15-9-5-13(6-10-15)17-11-16(12-3-7-14(20)8-4-12)22-19-23-18(21)24-25(17)19/h3-10,16-17H,2,11H2,1H3,(H3,21,22,23,24)
InChIKeyTUXZCRRYNYVFRW-UHFFFAOYSA-N
MW414.31 g/mol
LogP4.17
Rot. Bonds4

About 5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 2947391) has the molecular formula C19H20BrN5O and a molecular weight of 414.31 g/mol. Its IUPAC name is 5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID2947391
Molecular FormulaC19H20BrN5O
Molecular Weight414.31 g/mol
Exact Mass413.09
IUPAC Name5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCCOc1ccc(C2CC(c3ccc(Br)cc3)Nc3nc(N)nn32)cc1
InChIInChI=1S/C19H20BrN5O/c1-2-26-15-9-5-13(6-10-15)17-11-16(12-3-7-14(20)8-4-12)22-19-23-18(21)24-25(17)19/h3-10,16-17H,2,11H2,1H3,(H3,21,22,23,24)
InChIKeyTUXZCRRYNYVFRW-UHFFFAOYSA-N
XLogP4.17
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 2947391) is 5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is CCOc1ccc(C2CC(c3ccc(Br)cc3)Nc3nc(N)nn32)cc1.
What is the InChIKey of 5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is TUXZCRRYNYVFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O/c1-2-26-15-9-5-13(6-10-15)17-11-16(12-3-7-14(20)8-4-12)22-19-23-18(21)24-25(17)19/h3-10,16-17H,2,11H2,1H3,(H3,21,22,23,24).
What are the key properties of 5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 414.31 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 2947391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).