1-(4-methoxypyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide;2-nitroaniline

C13H14N8O5S — CID 67869630

IUPAC1-(4-methoxypyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide;2-nitroaniline
SMILESCOc1ccnc(-n2cnc(S(N)(=O)=O)n2)n1.Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H8N6O3S.C6H6N2O2/c1-16-5-2-3-9-6(11-5)13-4-10-7(12-13)17(8,14)15;7-5-3-1-2-4-6(5)8(9)10/h2-4H,1H3,(H2,8,14,15);1-4H,7H2
InChIKeyIMSYVXUYVFGZIN-UHFFFAOYSA-N
MW394.37 g/mol
LogP-0.11
Rot. Bonds4

About 1-(4-methoxypyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide;2-nitroaniline

1-(4-methoxypyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide;2-nitroaniline (PubChem CID 67869630) has the molecular formula C13H14N8O5S and a molecular weight of 394.37 g/mol. Its IUPAC name is 1-(4-methoxypyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide;2-nitroaniline.

Molecular Properties

Compound Name1-(4-methoxypyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide;2-nitroaniline
PubChem CID67869630
Molecular FormulaC13H14N8O5S
Molecular Weight394.37 g/mol
Exact Mass394.08
IUPAC Name1-(4-methoxypyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide;2-nitroaniline
SMILESCOc1ccnc(-n2cnc(S(N)(=O)=O)n2)n1.Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H8N6O3S.C6H6N2O2/c1-16-5-2-3-9-6(11-5)13-4-10-7(12-13)17(8,14)15;7-5-3-1-2-4-6(5)8(9)10/h2-4H,1H3,(H2,8,14,15);1-4H,7H2
InChIKeyIMSYVXUYVFGZIN-UHFFFAOYSA-N
XLogP-0.11
TPSA195.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.37
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxypyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide;2-nitroaniline?
The IUPAC name of 1-(4-methoxypyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide;2-nitroaniline (CID 67869630) is 1-(4-methoxypyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide;2-nitroaniline.
What is the SMILES notation for 1-(4-methoxypyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide;2-nitroaniline?
The canonical SMILES for 1-(4-methoxypyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide;2-nitroaniline is COc1ccnc(-n2cnc(S(N)(=O)=O)n2)n1.Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxypyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide;2-nitroaniline?
The InChIKey is IMSYVXUYVFGZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N6O3S.C6H6N2O2/c1-16-5-2-3-9-6(11-5)13-4-10-7(12-13)17(8,14)15;7-5-3-1-2-4-6(5)8(9)10/h2-4H,1H3,(H2,8,14,15);1-4H,7H2.
What are the key properties of 1-(4-methoxypyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide;2-nitroaniline?
1-(4-methoxypyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide;2-nitroaniline has a molecular weight of 394.37 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxypyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide;2-nitroaniline is sourced from PubChem (CID 67869630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).