5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

C14H14N6O5S — CID 14155332

IUPAC5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
SMILESCOc1nc2nc(S(=O)(=O)Nc3c(C)cccc3[N+](=O)[O-])nn2cc1C
InChIInChI=1S/C14H14N6O5S/c1-8-5-4-6-10(20(21)22)11(8)18-26(23,24)14-16-13-15-12(25-3)9(2)7-19(13)17-14/h4-7,18H,1-3H3
InChIKeyCGVVSGGSQRADQB-UHFFFAOYSA-N
MW378.37 g/mol
LogP1.46
Rot. Bonds5

About 5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (PubChem CID 14155332) has the molecular formula C14H14N6O5S and a molecular weight of 378.37 g/mol. Its IUPAC name is 5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.

Molecular Properties

Compound Name5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
PubChem CID14155332
Molecular FormulaC14H14N6O5S
Molecular Weight378.37 g/mol
Exact Mass378.07
IUPAC Name5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
SMILESCOc1nc2nc(S(=O)(=O)Nc3c(C)cccc3[N+](=O)[O-])nn2cc1C
InChIInChI=1S/C14H14N6O5S/c1-8-5-4-6-10(20(21)22)11(8)18-26(23,24)14-16-13-15-12(25-3)9(2)7-19(13)17-14/h4-7,18H,1-3H3
InChIKeyCGVVSGGSQRADQB-UHFFFAOYSA-N
XLogP1.46
TPSA141.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

7-methyl-N-(2-methyl-6-nitrophenyl)-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide
CID 21464339
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
methyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate
CID 161276433
5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 3615353
N-bromo-2-methyl-6-nitroaniline
CID 140553007
N-(2-hydroxy-6-nitrophenyl)-1-methylimidazole-4-sulfonamide
CID 107681543
methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate
CID 52700388
4-methoxy-N-(2-methoxy-6-nitrophenyl)benzenesulfonamide;propane
CID 156722661
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
N-(2-ethyl-6-methylphenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18151538
3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid
CID 23161484

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The IUPAC name of 5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (CID 14155332) is 5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.
What is the SMILES notation for 5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The canonical SMILES for 5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is COc1nc2nc(S(=O)(=O)Nc3c(C)cccc3[N+](=O)[O-])nn2cc1C.
What is the InChIKey of 5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The InChIKey is CGVVSGGSQRADQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O5S/c1-8-5-4-6-10(20(21)22)11(8)18-26(23,24)14-16-13-15-12(25-3)9(2)7-19(13)17-14/h4-7,18H,1-3H3.
What are the key properties of 5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide has a molecular weight of 378.37 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is sourced from PubChem (CID 14155332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).