N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C14H10F2N6O4 — CID 17023677

IUPACN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1nc2ncccn2n1
InChIInChI=1S/C14H10F2N6O4/c15-11(16)7-26-10-5-8(4-9(6-10)22(24)25)18-13(23)12-19-14-17-2-1-3-21(14)20-12/h1-6,11H,7H2,(H,18,23)
InChIKeyVHORSVAPPVHVPI-UHFFFAOYSA-N
MW364.27 g/mol
LogP1.93
Rot. Bonds6

About N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 17023677) has the molecular formula C14H10F2N6O4 and a molecular weight of 364.27 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID17023677
Molecular FormulaC14H10F2N6O4
Molecular Weight364.27 g/mol
Exact Mass364.07
IUPAC NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1nc2ncccn2n1
InChIInChI=1S/C14H10F2N6O4/c15-11(16)7-26-10-5-8(4-9(6-10)22(24)25)18-13(23)12-19-14-17-2-1-3-21(14)20-12/h1-6,11H,7H2,(H,18,23)
InChIKeyVHORSVAPPVHVPI-UHFFFAOYSA-N
XLogP1.93
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 17023677) is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1nc2ncccn2n1.
What is the InChIKey of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VHORSVAPPVHVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N6O4/c15-11(16)7-26-10-5-8(4-9(6-10)22(24)25)18-13(23)12-19-14-17-2-1-3-21(14)20-12/h1-6,11H,7H2,(H,18,23).
What are the key properties of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 364.27 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 17023677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).