2-(methoxymethyl)-N-(3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine

C13H16N6O3 — CID 133364845

IUPAC2-(methoxymethyl)-N-(3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
SMILESCOCc1nc2n(n1)CCCC2Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O3/c1-22-8-11-16-13-9(4-3-7-18(13)17-11)15-12-10(19(20)21)5-2-6-14-12/h2,5-6,9H,3-4,7-8H2,1H3,(H,14,15)
InChIKeyJEKBQYAKDSGBPX-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.67
Rot. Bonds5

About 2-(methoxymethyl)-N-(3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine

2-(methoxymethyl)-N-(3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine (PubChem CID 133364845) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-(methoxymethyl)-N-(3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine.

Molecular Properties

Compound Name2-(methoxymethyl)-N-(3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
PubChem CID133364845
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name2-(methoxymethyl)-N-(3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
SMILESCOCc1nc2n(n1)CCCC2Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O3/c1-22-8-11-16-13-9(4-3-7-18(13)17-11)15-12-10(19(20)21)5-2-6-14-12/h2,5-6,9H,3-4,7-8H2,1H3,(H,14,15)
InChIKeyJEKBQYAKDSGBPX-UHFFFAOYSA-N
XLogP1.67
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.67
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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Related Compounds

(8R)-2-(methoxymethyl)-N-(5-methyl-3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 97226345
N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,3-dihydro-1H-indene-2-sulfonamide
CID 128996608
4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine
CID 22591412
(8S)-N-(2-adamantyl)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 97233340
N-cyclopropyl-3-nitropyridin-2-amine;hydrochloride
CID 133059151
(8S)-N-[(1S,3R)-3-ethylcyclopentyl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 124856463
N-[1-(2-fluoroethyl)piperidin-3-yl]-3-nitropyridin-2-amine
CID 126821677
2-N-(3-nitro-2-pyridinyl)cyclohexane-1,2-diamine
CID 54904971
N-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 84596923
N-(2-methylcyclopropyl)-3-nitropyridin-2-amine
CID 62396767
N-(1-methylsulfonylpiperidin-4-yl)-3-nitropyridin-2-amine
CID 18288213
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine
CID 43081483

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-N-(3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine?
The IUPAC name of 2-(methoxymethyl)-N-(3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine (CID 133364845) is 2-(methoxymethyl)-N-(3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine.
What is the SMILES notation for 2-(methoxymethyl)-N-(3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine?
The canonical SMILES for 2-(methoxymethyl)-N-(3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine is COCc1nc2n(n1)CCCC2Nc1ncccc1[N+](=O)[O-].
What is the InChIKey of 2-(methoxymethyl)-N-(3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine?
The InChIKey is JEKBQYAKDSGBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-22-8-11-16-13-9(4-3-7-18(13)17-11)15-12-10(19(20)21)5-2-6-14-12/h2,5-6,9H,3-4,7-8H2,1H3,(H,14,15).
What are the key properties of 2-(methoxymethyl)-N-(3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine?
2-(methoxymethyl)-N-(3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine has a molecular weight of 304.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-N-(3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine is sourced from PubChem (CID 133364845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).