7-methyl-N-(2-methyl-6-nitrophenyl)-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide

C16H14F3N5O5S — CID 21464339

IUPAC7-methyl-N-(2-methyl-6-nitrophenyl)-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide
SMILESCc1cc(OCC(F)(F)F)n2nc(S(=O)(=O)Nc3c(C)cccc3[N+](=O)[O-])nc2c1
InChIInChI=1S/C16H14F3N5O5S/c1-9-6-12-20-15(21-23(12)13(7-9)29-8-16(17,18)19)30(27,28)22-14-10(2)4-3-5-11(14)24(25)26/h3-7,22H,8H2,1-2H3
InChIKeyQHPWUVQCLARMBO-UHFFFAOYSA-N
MW445.38 g/mol
LogP3.00
Rot. Bonds6

About 7-methyl-N-(2-methyl-6-nitrophenyl)-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide

7-methyl-N-(2-methyl-6-nitrophenyl)-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide (PubChem CID 21464339) has the molecular formula C16H14F3N5O5S and a molecular weight of 445.38 g/mol. Its IUPAC name is 7-methyl-N-(2-methyl-6-nitrophenyl)-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide.

Molecular Properties

Compound Name7-methyl-N-(2-methyl-6-nitrophenyl)-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide
PubChem CID21464339
Molecular FormulaC16H14F3N5O5S
Molecular Weight445.38 g/mol
Exact Mass445.07
IUPAC Name7-methyl-N-(2-methyl-6-nitrophenyl)-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide
SMILESCc1cc(OCC(F)(F)F)n2nc(S(=O)(=O)Nc3c(C)cccc3[N+](=O)[O-])nc2c1
InChIInChI=1S/C16H14F3N5O5S/c1-9-6-12-20-15(21-23(12)13(7-9)29-8-16(17,18)19)30(27,28)22-14-10(2)4-3-5-11(14)24(25)26/h3-7,22H,8H2,1-2H3
InChIKeyQHPWUVQCLARMBO-UHFFFAOYSA-N
XLogP3.00
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 53.00
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

5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 14155332
N-(2-fluoro-5-methyl-3-pyridinyl)-5-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide
CID 21464388
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 3615353
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46696968
N-[2-(2-methyl-6-nitroanilino)ethyl]methanesulfonamide
CID 78918376
2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43342373
N-(2-ethyl-6-methylphenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18151538
2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 52698717
1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159
N-bromo-2-methyl-6-nitroaniline
CID 140553007
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(2-methyl-6-nitrophenyl)-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide?
The IUPAC name of 7-methyl-N-(2-methyl-6-nitrophenyl)-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide (CID 21464339) is 7-methyl-N-(2-methyl-6-nitrophenyl)-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide.
What is the SMILES notation for 7-methyl-N-(2-methyl-6-nitrophenyl)-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide?
The canonical SMILES for 7-methyl-N-(2-methyl-6-nitrophenyl)-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide is Cc1cc(OCC(F)(F)F)n2nc(S(=O)(=O)Nc3c(C)cccc3[N+](=O)[O-])nc2c1.
What is the InChIKey of 7-methyl-N-(2-methyl-6-nitrophenyl)-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide?
The InChIKey is QHPWUVQCLARMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O5S/c1-9-6-12-20-15(21-23(12)13(7-9)29-8-16(17,18)19)30(27,28)22-14-10(2)4-3-5-11(14)24(25)26/h3-7,22H,8H2,1-2H3.
What are the key properties of 7-methyl-N-(2-methyl-6-nitrophenyl)-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide?
7-methyl-N-(2-methyl-6-nitrophenyl)-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide has a molecular weight of 445.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-(2-methyl-6-nitrophenyl)-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide is sourced from PubChem (CID 21464339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).