N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C24H14F3N7O4 — CID 1214432

IUPACN-(3-nitro-5-pyridin-3-yloxyphenyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C24H14F3N7O4/c25-24(26,27)20-12-19(14-5-2-1-3-6-14)30-23-31-21(32-33(20)23)22(35)29-15-9-16(34(36)37)11-18(10-15)38-17-7-4-8-28-13-17/h1-13H,(H,29,35)
InChIKeyJYPUMZOTTSSJIT-UHFFFAOYSA-N
MW521.42 g/mol
LogP5.16
Rot. Bonds6

About N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1214432) has the molecular formula C24H14F3N7O4 and a molecular weight of 521.42 g/mol. Its IUPAC name is N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-nitro-5-pyridin-3-yloxyphenyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1214432
Molecular FormulaC24H14F3N7O4
Molecular Weight521.42 g/mol
Exact Mass521.11
IUPAC NameN-(3-nitro-5-pyridin-3-yloxyphenyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C24H14F3N7O4/c25-24(26,27)20-12-19(14-5-2-1-3-6-14)30-23-31-21(32-33(20)23)22(35)29-15-9-16(34(36)37)11-18(10-15)38-17-7-4-8-28-13-17/h1-13H,(H,29,35)
InChIKeyJYPUMZOTTSSJIT-UHFFFAOYSA-N
XLogP5.16
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1214432) is N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is JYPUMZOTTSSJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3N7O4/c25-24(26,27)20-12-19(14-5-2-1-3-6-14)30-23-31-21(32-33(20)23)22(35)29-15-9-16(34(36)37)11-18(10-15)38-17-7-4-8-28-13-17/h1-13H,(H,29,35).
What are the key properties of N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 521.42 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1214432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).