N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-nitropyridin-1-ium-2-amine

C13H9ClF3N6O2+ — CID 9119154

IUPACN-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-nitropyridin-1-ium-2-amine
SMILESO=[N+]([O-])c1ccc[nH+]c1NCc1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C13H8ClF3N6O2/c14-8-4-7(13(15,16)17)6-22-10(20-21-12(8)22)5-19-11-9(23(24)25)2-1-3-18-11/h1-4,6H,5H2,(H,18,19)/p+1
InChIKeyLAFQZALLINXREY-UHFFFAOYSA-O
MW373.70 g/mol
LogP2.74
Rot. Bonds4

About N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-nitropyridin-1-ium-2-amine

N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-nitropyridin-1-ium-2-amine (PubChem CID 9119154) has the molecular formula C13H9ClF3N6O2+ and a molecular weight of 373.70 g/mol. Its IUPAC name is N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-nitropyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-nitropyridin-1-ium-2-amine
PubChem CID9119154
Molecular FormulaC13H9ClF3N6O2+
Molecular Weight373.70 g/mol
Exact Mass373.04
IUPAC NameN-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-nitropyridin-1-ium-2-amine
SMILESO=[N+]([O-])c1ccc[nH+]c1NCc1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C13H8ClF3N6O2/c14-8-4-7(13(15,16)17)6-22-10(20-21-12(8)22)5-19-11-9(23(24)25)2-1-3-18-11/h1-4,6H,5H2,(H,18,19)/p+1
InChIKeyLAFQZALLINXREY-UHFFFAOYSA-O
XLogP2.74
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.70
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 16572427
8-chloro-3-propyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 142870114
3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 75176233
2-(4-chlorophenyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 16567590
6-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]pyridine-3-carbonitrile
CID 167975799
2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid
CID 55125983
(2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride
CID 119274071
N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,5-difluorobenzamide
CID 16575401
2-(2-chlorophenoxy)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 16571755
N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 16576478
N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide
CID 16567587
3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005355

Frequently Asked Questions

What is the IUPAC name of N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-nitropyridin-1-ium-2-amine?
The IUPAC name of N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-nitropyridin-1-ium-2-amine (CID 9119154) is N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-nitropyridin-1-ium-2-amine.
What is the SMILES notation for N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-nitropyridin-1-ium-2-amine?
The canonical SMILES for N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-nitropyridin-1-ium-2-amine is O=[N+]([O-])c1ccc[nH+]c1NCc1nnc2c(Cl)cc(C(F)(F)F)cn12.
What is the InChIKey of N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-nitropyridin-1-ium-2-amine?
The InChIKey is LAFQZALLINXREY-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H8ClF3N6O2/c14-8-4-7(13(15,16)17)6-22-10(20-21-12(8)22)5-19-11-9(23(24)25)2-1-3-18-11/h1-4,6H,5H2,(H,18,19)/p+1.
What are the key properties of N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-nitropyridin-1-ium-2-amine?
N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-nitropyridin-1-ium-2-amine has a molecular weight of 373.70 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-nitropyridin-1-ium-2-amine is sourced from PubChem (CID 9119154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).