2-methyl-1-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylamino]-1-oxopropane-2-sulfonic acid

C14H17N5O6S — CID 146018259

IUPAC2-methyl-1-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylamino]-1-oxopropane-2-sulfonic acid
SMILESCC(C)(C(=O)NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)S(=O)(=O)O
InChIInChI=1S/C14H17N5O6S/c1-14(2,26(23,24)25)13(20)15-7-11-9-18(17-16-11)8-10-3-5-12(6-4-10)19(21)22/h3-6,9H,7-8H2,1-2H3,(H,15,20)(H,23,24,25)
InChIKeySEUUEKSOVBZGDT-UHFFFAOYSA-N
MW383.39 g/mol
LogP0.52
Rot. Bonds7

About 2-methyl-1-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylamino]-1-oxopropane-2-sulfonic acid

2-methyl-1-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylamino]-1-oxopropane-2-sulfonic acid (PubChem CID 146018259) has the molecular formula C14H17N5O6S and a molecular weight of 383.39 g/mol. Its IUPAC name is 2-methyl-1-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylamino]-1-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name2-methyl-1-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylamino]-1-oxopropane-2-sulfonic acid
PubChem CID146018259
Molecular FormulaC14H17N5O6S
Molecular Weight383.39 g/mol
Exact Mass383.09
IUPAC Name2-methyl-1-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylamino]-1-oxopropane-2-sulfonic acid
SMILESCC(C)(C(=O)NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)S(=O)(=O)O
InChIInChI=1S/C14H17N5O6S/c1-14(2,26(23,24)25)13(20)15-7-11-9-18(17-16-11)8-10-3-5-12(6-4-10)19(21)22/h3-6,9H,7-8H2,1-2H3,(H,15,20)(H,23,24,25)
InChIKeySEUUEKSOVBZGDT-UHFFFAOYSA-N
XLogP0.52
TPSA157.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 50.52
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-methyl-1-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylamino]-1-oxopropane-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylamino]-1-oxopropane-2-sulfonic acid?
The IUPAC name of 2-methyl-1-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylamino]-1-oxopropane-2-sulfonic acid (CID 146018259) is 2-methyl-1-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylamino]-1-oxopropane-2-sulfonic acid.
What is the SMILES notation for 2-methyl-1-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylamino]-1-oxopropane-2-sulfonic acid?
The canonical SMILES for 2-methyl-1-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylamino]-1-oxopropane-2-sulfonic acid is CC(C)(C(=O)NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)S(=O)(=O)O.
What is the InChIKey of 2-methyl-1-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylamino]-1-oxopropane-2-sulfonic acid?
The InChIKey is SEUUEKSOVBZGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O6S/c1-14(2,26(23,24)25)13(20)15-7-11-9-18(17-16-11)8-10-3-5-12(6-4-10)19(21)22/h3-6,9H,7-8H2,1-2H3,(H,15,20)(H,23,24,25).
What are the key properties of 2-methyl-1-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylamino]-1-oxopropane-2-sulfonic acid?
2-methyl-1-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylamino]-1-oxopropane-2-sulfonic acid has a molecular weight of 383.39 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylamino]-1-oxopropane-2-sulfonic acid is sourced from PubChem (CID 146018259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).