prop-2-enyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H14BrFN4O2 — CID 3240825

IUPACprop-2-enyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)ccc1F
InChIInChI=1S/C16H14BrFN4O2/c1-3-6-24-15(23)13-9(2)21-16-19-8-20-22(16)14(13)11-7-10(17)4-5-12(11)18/h3-5,7-8,14H,1,6H2,2H3,(H,19,20,21)
InChIKeyIFCPSTOGZFPWSS-UHFFFAOYSA-N
MW393.22 g/mol
LogP3.20
Rot. Bonds4

About prop-2-enyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3240825) has the molecular formula C16H14BrFN4O2 and a molecular weight of 393.22 g/mol. Its IUPAC name is prop-2-enyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3240825
Molecular FormulaC16H14BrFN4O2
Molecular Weight393.22 g/mol
Exact Mass392.03
IUPAC Nameprop-2-enyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)ccc1F
InChIInChI=1S/C16H14BrFN4O2/c1-3-6-24-15(23)13-9(2)21-16-19-8-20-22(16)14(13)11-7-10(17)4-5-12(11)18/h3-5,7-8,14H,1,6H2,2H3,(H,19,20,21)
InChIKeyIFCPSTOGZFPWSS-UHFFFAOYSA-N
XLogP3.20
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[7-(3-Bromophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 3489347
Ethyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 77846842
Ethyl 7-(4-fluorophenyl)-5-propyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666096
2-Methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666742
Ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methyl-1,2,4-triazol-3-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 77847008
2-Methoxyethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 667365
Ethyl 7-(2-fluorophenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 3237726
Ethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3238505
Isopropyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4086083
Ethyl 7-(4-fluorophenyl)-5-(trifluoromethyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4458439
Ethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5080482
Methyl 5-ethyl-7-(4-fluorophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4919548

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3240825) is prop-2-enyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)ccc1F.
What is the InChIKey of prop-2-enyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is IFCPSTOGZFPWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4O2/c1-3-6-24-15(23)13-9(2)21-16-19-8-20-22(16)14(13)11-7-10(17)4-5-12(11)18/h3-5,7-8,14H,1,6H2,2H3,(H,19,20,21).
What are the key properties of prop-2-enyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
prop-2-enyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 393.22 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3240825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).