ethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C20H16BrN5O4 — CID 136878368

IUPACethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)Nc2ncnn2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H16BrN5O4/c1-2-30-19(27)16-17(12-5-9-15(10-6-12)26(28)29)24-20-22-11-23-25(20)18(16)13-3-7-14(21)8-4-13/h3-11,18H,2H2,1H3,(H,22,23,24)/t18-/m1/s1
InChIKeyZXPHNVOIHYNLQN-GOSISDBHSA-N
MW470.28 g/mol
LogP3.94
Rot. Bonds5

About ethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136878368) has the molecular formula C20H16BrN5O4 and a molecular weight of 470.28 g/mol. Its IUPAC name is ethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136878368
Molecular FormulaC20H16BrN5O4
Molecular Weight470.28 g/mol
Exact Mass469.04
IUPAC Nameethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)Nc2ncnn2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H16BrN5O4/c1-2-30-19(27)16-17(12-5-9-15(10-6-12)26(28)29)24-20-22-11-23-25(20)18(16)13-3-7-14(21)8-4-13/h3-11,18H,2H2,1H3,(H,22,23,24)/t18-/m1/s1
InChIKeyZXPHNVOIHYNLQN-GOSISDBHSA-N
XLogP3.94
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (7R)-7-(4-ethylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1258845
ethyl (7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1188374
ethyl 7-[4-(diethylamino)phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4898838
prop-2-enyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690553
ethyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790846
ethyl 7-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3160691
ethyl (7R)-7-(4-hydroxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 725483
prop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136667763
ethyl 7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790853
ethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136667750
ethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 746542
ethyl (7R)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 693432

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136878368) is ethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)Nc2ncnn2[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ZXPHNVOIHYNLQN-GOSISDBHSA-N. The full InChI is InChI=1S/C20H16BrN5O4/c1-2-30-19(27)16-17(12-5-9-15(10-6-12)26(28)29)24-20-22-11-23-25(20)18(16)13-3-7-14(21)8-4-13/h3-11,18H,2H2,1H3,(H,22,23,24)/t18-/m1/s1.
What are the key properties of ethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 470.28 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136878368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).