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

C16H18BrN5O2 — CID 3253754

IUPAC7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCOc1ccc(Br)cc1C1C(C(N)=O)=C(C)Nc2ncnn21
InChIInChI=1S/C16H18BrN5O2/c1-3-6-24-12-5-4-10(17)7-11(12)14-13(15(18)23)9(2)21-16-19-8-20-22(14)16/h4-5,7-8,14H,3,6H2,1-2H3,(H2,18,23)(H,19,20,21)
InChIKeyAYMKLTMUJDVVJJ-UHFFFAOYSA-N
MW392.26 g/mol
LogP2.60
Rot. Bonds5

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

7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3253754) has the molecular formula C16H18BrN5O2 and a molecular weight of 392.26 g/mol. Its IUPAC name is 7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID3253754
Molecular FormulaC16H18BrN5O2
Molecular Weight392.26 g/mol
Exact Mass391.06
IUPAC Name7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCOc1ccc(Br)cc1C1C(C(N)=O)=C(C)Nc2ncnn21
InChIInChI=1S/C16H18BrN5O2/c1-3-6-24-12-5-4-10(17)7-11(12)14-13(15(18)23)9(2)21-16-19-8-20-22(14)16/h4-5,7-8,14H,3,6H2,1-2H3,(H2,18,23)(H,19,20,21)
InChIKeyAYMKLTMUJDVVJJ-UHFFFAOYSA-N
XLogP2.60
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3253754) is 7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCOc1ccc(Br)cc1C1C(C(N)=O)=C(C)Nc2ncnn21.
What is the InChIKey of 7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is AYMKLTMUJDVVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O2/c1-3-6-24-12-5-4-10(17)7-11(12)14-13(15(18)23)9(2)21-16-19-8-20-22(14)16/h4-5,7-8,14H,3,6H2,1-2H3,(H2,18,23)(H,19,20,21).
What are the key properties of 7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 392.26 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3253754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).