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

C15H8ClF6N5O2 — CID 16572427

IUPACN-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C15H8ClF6N5O2/c16-9-3-8(15(20,21)22)6-26-12(24-25-13(9)26)5-23-10-2-1-7(14(17,18)19)4-11(10)27(28)29/h1-4,6,23H,5H2
InChIKeySBMUWBCGEATFIR-UHFFFAOYSA-N
MW439.70 g/mol
LogP4.94
Rot. Bonds4

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

N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 16572427) has the molecular formula C15H8ClF6N5O2 and a molecular weight of 439.70 g/mol. Its IUPAC name is N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID16572427
Molecular FormulaC15H8ClF6N5O2
Molecular Weight439.70 g/mol
Exact Mass439.03
IUPAC NameN-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C15H8ClF6N5O2/c16-9-3-8(15(20,21)22)6-26-12(24-25-13(9)26)5-23-10-2-1-7(14(17,18)19)4-11(10)27(28)29/h1-4,6,23H,5H2
InChIKeySBMUWBCGEATFIR-UHFFFAOYSA-N
XLogP4.94
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.70
LogP ≤ 54.94
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]-3-nitropyridin-1-ium-2-amine
CID 9119154
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 107124014
3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 75176233
N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 82873869
2-(4-chlorophenyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 16567590
2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 79492292
2-nitro-N-(2,2,3,3-tetrafluoropropyl)-4-(trifluoromethyl)aniline
CID 106293843
2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid
CID 55125983
2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline
CID 61000755
N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,5-difluorobenzamide
CID 16575401
4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one
CID 103775092
4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide
CID 67757758

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]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline (CID 16572427) is N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1nnc2c(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]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is SBMUWBCGEATFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF6N5O2/c16-9-3-8(15(20,21)22)6-26-12(24-25-13(9)26)5-23-10-2-1-7(14(17,18)19)4-11(10)27(28)29/h1-4,6,23H,5H2.
What are the key properties of N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline?
N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 439.70 g/mol, XLogP of 4.94, 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]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 16572427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).