7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine

C16H10N6O2 — CID 66497839

IUPAC7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cccc(-c2ccnc3nc(-c4ccncc4)nn23)c1
InChIInChI=1S/C16H10N6O2/c23-22(24)13-3-1-2-12(10-13)14-6-9-18-16-19-15(20-21(14)16)11-4-7-17-8-5-11/h1-10H
InChIKeySZQWZBAURXXQDJ-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.76
Rot. Bonds3

About 7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine

7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 66497839) has the molecular formula C16H10N6O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID66497839
Molecular FormulaC16H10N6O2
Molecular Weight318.30 g/mol
Exact Mass318.09
IUPAC Name7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cccc(-c2ccnc3nc(-c4ccncc4)nn23)c1
InChIInChI=1S/C16H10N6O2/c23-22(24)13-3-1-2-12(10-13)14-6-9-18-16-19-15(20-21(14)16)11-4-7-17-8-5-11/h1-10H
InChIKeySZQWZBAURXXQDJ-UHFFFAOYSA-N
XLogP2.76
TPSA99.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
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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Related Compounds

7-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 56921229
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
ethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
CID 66491848
5-methyl-7-(3-nitrophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 69132149
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66502473
2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 43841109
3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide
CID 1292557
2-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498295
7-(4-phenylphenyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66497848
3-(3-nitrophenyl)imidazo[1,2-b][1,2,4]triazine
CID 126571916
1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine
CID 139939427
7-(2-chlorophenyl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 56737952

Frequently Asked Questions

What is the IUPAC name of 7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 66497839) is 7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine is O=[N+]([O-])c1cccc(-c2ccnc3nc(-c4ccncc4)nn23)c1.
What is the InChIKey of 7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SZQWZBAURXXQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N6O2/c23-22(24)13-3-1-2-12(10-13)14-6-9-18-16-19-15(20-21(14)16)11-4-7-17-8-5-11/h1-10H.
What are the key properties of 7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 318.30 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66497839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).