7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C15H16BrN5O3 — CID 135410506

IUPAC7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1cc(C2C(C(N)=O)=C(C)Nc3ncnn32)cc(Br)c1O
InChIInChI=1S/C15H16BrN5O3/c1-3-24-10-5-8(4-9(16)13(10)22)12-11(14(17)23)7(2)20-15-18-6-19-21(12)15/h4-6,12,22H,3H2,1-2H3,(H2,17,23)(H,18,19,20)
InChIKeyBOEYMROYXJPRBS-UHFFFAOYSA-N
MW394.23 g/mol
LogP1.92
Rot. Bonds4

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

7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135410506) has the molecular formula C15H16BrN5O3 and a molecular weight of 394.23 g/mol. Its IUPAC name is 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135410506
Molecular FormulaC15H16BrN5O3
Molecular Weight394.23 g/mol
Exact Mass393.04
IUPAC Name7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1cc(C2C(C(N)=O)=C(C)Nc3ncnn32)cc(Br)c1O
InChIInChI=1S/C15H16BrN5O3/c1-3-24-10-5-8(4-9(16)13(10)22)12-11(14(17)23)7(2)20-15-18-6-19-21(12)15/h4-6,12,22H,3H2,1-2H3,(H2,17,23)(H,18,19,20)
InChIKeyBOEYMROYXJPRBS-UHFFFAOYSA-N
XLogP1.92
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135410506) is 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(N)=O)=C(C)Nc3ncnn32)cc(Br)c1O.
What is the InChIKey of 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BOEYMROYXJPRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O3/c1-3-24-10-5-8(4-9(16)13(10)22)12-11(14(17)23)7(2)20-15-18-6-19-21(12)15/h4-6,12,22H,3H2,1-2H3,(H2,17,23)(H,18,19,20).
What are the key properties of 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 394.23 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135410506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).