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

C16H15BrN4O2 — CID 136667763

IUPACprop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN4O2/c1-3-8-23-15(22)13-10(2)20-16-18-9-19-21(16)14(13)11-4-6-12(17)7-5-11/h3-7,9,14H,1,8H2,2H3,(H,18,19,20)/t14-/m0/s1
InChIKeyGQTXBLXGRLXBIR-AWEZNQCLSA-N
MW375.23 g/mol
LogP3.06
Rot. Bonds4

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

prop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136667763) has the molecular formula C16H15BrN4O2 and a molecular weight of 375.23 g/mol. Its IUPAC name is prop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136667763
Molecular FormulaC16H15BrN4O2
Molecular Weight375.23 g/mol
Exact Mass374.04
IUPAC Nameprop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN4O2/c1-3-8-23-15(22)13-10(2)20-16-18-9-19-21(16)14(13)11-4-6-12(17)7-5-11/h3-7,9,14H,1,8H2,2H3,(H,18,19,20)/t14-/m0/s1
InChIKeyGQTXBLXGRLXBIR-AWEZNQCLSA-N
XLogP3.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.06
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

prop-2-enyl (7R)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690550
prop-2-enyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690553
prop-2-enyl 7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805422
prop-2-enyl (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690581
prop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805428
ethyl 7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790853
ethyl (7R)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 693432
ethyl (7R)-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 746505
prop-2-enyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805564
2-propan-2-yloxyethyl 5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135477287
bis(prop-2-enyl) 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 58693486
2-propan-2-yloxyethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135477309

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136667763) is prop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(Br)cc1.
What is the InChIKey of prop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is GQTXBLXGRLXBIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15BrN4O2/c1-3-8-23-15(22)13-10(2)20-16-18-9-19-21(16)14(13)11-4-6-12(17)7-5-11/h3-7,9,14H,1,8H2,2H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of prop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
prop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 375.23 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136667763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).