8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]quinoline

C12H9N5O3 — CID 751552

IUPAC8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]quinoline
SMILESCn1nc([N+](=O)[O-])nc1Oc1cccc2cccnc12
InChIInChI=1S/C12H9N5O3/c1-16-12(14-11(15-16)17(18)19)20-9-6-2-4-8-5-3-7-13-10(8)9/h2-7H,1H3
InChIKeyBBKACMQEKPZARV-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.06
Rot. Bonds3

About 8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]quinoline

8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]quinoline (PubChem CID 751552) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]quinoline.

Molecular Properties

Compound Name8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]quinoline
PubChem CID751552
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Name8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]quinoline
SMILESCn1nc([N+](=O)[O-])nc1Oc1cccc2cccnc12
InChIInChI=1S/C12H9N5O3/c1-16-12(14-11(15-16)17(18)19)20-9-6-2-4-8-5-3-7-13-10(8)9/h2-7H,1H3
InChIKeyBBKACMQEKPZARV-UHFFFAOYSA-N
XLogP2.06
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.06
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

8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline
CID 23493774
8-[(6-chloro-3-nitro-2-pyridinyl)oxy]quinoline
CID 61057607
8-(2,4-dinitrophenoxy)quinoline
CID 1422298
N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493844
3-nitro-5-quinolin-8-yloxyaniline
CID 80874690
[4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone
CID 5297849
N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23479406
N-(4-bromophenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493830
8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
CID 23490992
N-(2-bromophenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493822
8-(4-methylsulfonylphenoxy)quinoline
CID 11220281
N-methyl-7-nitroquinolin-8-amine
CID 131339088

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]quinoline?
The IUPAC name of 8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]quinoline (CID 751552) is 8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]quinoline.
What is the SMILES notation for 8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]quinoline?
The canonical SMILES for 8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]quinoline is Cn1nc([N+](=O)[O-])nc1Oc1cccc2cccnc12.
What is the InChIKey of 8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]quinoline?
The InChIKey is BBKACMQEKPZARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c1-16-12(14-11(15-16)17(18)19)20-9-6-2-4-8-5-3-7-13-10(8)9/h2-7H,1H3.
What are the key properties of 8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]quinoline?
8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]quinoline has a molecular weight of 271.24 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]quinoline is sourced from PubChem (CID 751552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).