5-(3-nitrophenyl)-N-[(1R)-1-(4-propylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

C23H22N6O3 — CID 51855374

IUPAC5-(3-nitrophenyl)-N-[(1R)-1-(4-propylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCCc1ccc([C@@H](C)NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn23)cc1
InChIInChI=1S/C23H22N6O3/c1-3-5-16-8-10-17(11-9-16)15(2)26-22(30)21-13-20(27-23-24-14-25-28(21)23)18-6-4-7-19(12-18)29(31)32/h4,6-15H,3,5H2,1-2H3,(H,26,30)/t15-/m1/s1
InChIKeyOPERIWRIDLTKQX-OAHLLOKOSA-N
MW430.47 g/mol
LogP4.14
Rot. Bonds7

About 5-(3-nitrophenyl)-N-[(1R)-1-(4-propylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

5-(3-nitrophenyl)-N-[(1R)-1-(4-propylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 51855374) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-N-[(1R)-1-(4-propylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name5-(3-nitrophenyl)-N-[(1R)-1-(4-propylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID51855374
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name5-(3-nitrophenyl)-N-[(1R)-1-(4-propylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCCc1ccc([C@@H](C)NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn23)cc1
InChIInChI=1S/C23H22N6O3/c1-3-5-16-8-10-17(11-9-16)15(2)26-22(30)21-13-20(27-23-24-14-25-28(21)23)18-6-4-7-19(12-18)29(31)32/h4,6-15H,3,5H2,1-2H3,(H,26,30)/t15-/m1/s1
InChIKeyOPERIWRIDLTKQX-OAHLLOKOSA-N
XLogP4.14
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-N-[(1R)-1-(4-propylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of 5-(3-nitrophenyl)-N-[(1R)-1-(4-propylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (CID 51855374) is 5-(3-nitrophenyl)-N-[(1R)-1-(4-propylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for 5-(3-nitrophenyl)-N-[(1R)-1-(4-propylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for 5-(3-nitrophenyl)-N-[(1R)-1-(4-propylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is CCCc1ccc([C@@H](C)NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn23)cc1.
What is the InChIKey of 5-(3-nitrophenyl)-N-[(1R)-1-(4-propylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is OPERIWRIDLTKQX-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-3-5-16-8-10-17(11-9-16)15(2)26-22(30)21-13-20(27-23-24-14-25-28(21)23)18-6-4-7-19(12-18)29(31)32/h4,6-15H,3,5H2,1-2H3,(H,26,30)/t15-/m1/s1.
What are the key properties of 5-(3-nitrophenyl)-N-[(1R)-1-(4-propylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
5-(3-nitrophenyl)-N-[(1R)-1-(4-propylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-N-[(1R)-1-(4-propylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 51855374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).