N-tert-butyl-2-pyrrolo[2,1-f][1,2,4]triazin-7-ylbenzenesulfonamide

C16H18N4O2S — CID 173071083

IUPACN-tert-butyl-2-pyrrolo[2,1-f][1,2,4]triazin-7-ylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc2cncnn12
InChIInChI=1S/C16H18N4O2S/c1-16(2,3)19-23(21,22)15-7-5-4-6-13(15)14-9-8-12-10-17-11-18-20(12)14/h4-11,19H,1-3H3
InChIKeyPIAMCJZZGCZVFR-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.47
Rot. Bonds3

About N-tert-butyl-2-pyrrolo[2,1-f][1,2,4]triazin-7-ylbenzenesulfonamide

N-tert-butyl-2-pyrrolo[2,1-f][1,2,4]triazin-7-ylbenzenesulfonamide (PubChem CID 173071083) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-tert-butyl-2-pyrrolo[2,1-f][1,2,4]triazin-7-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-pyrrolo[2,1-f][1,2,4]triazin-7-ylbenzenesulfonamide
PubChem CID173071083
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameN-tert-butyl-2-pyrrolo[2,1-f][1,2,4]triazin-7-ylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc2cncnn12
InChIInChI=1S/C16H18N4O2S/c1-16(2,3)19-23(21,22)15-7-5-4-6-13(15)14-9-8-12-10-17-11-18-20(12)14/h4-11,19H,1-3H3
InChIKeyPIAMCJZZGCZVFR-UHFFFAOYSA-N
XLogP2.47
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-2-pyrrolo[2,1-f][1,2,4]triazin-7-ylbenzenesulfonamide 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 N-tert-butyl-2-pyrrolo[2,1-f][1,2,4]triazin-7-ylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-2-pyrrolo[2,1-f][1,2,4]triazin-7-ylbenzenesulfonamide (CID 173071083) is N-tert-butyl-2-pyrrolo[2,1-f][1,2,4]triazin-7-ylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-pyrrolo[2,1-f][1,2,4]triazin-7-ylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-pyrrolo[2,1-f][1,2,4]triazin-7-ylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc2cncnn12.
What is the InChIKey of N-tert-butyl-2-pyrrolo[2,1-f][1,2,4]triazin-7-ylbenzenesulfonamide?
The InChIKey is PIAMCJZZGCZVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-16(2,3)19-23(21,22)15-7-5-4-6-13(15)14-9-8-12-10-17-11-18-20(12)14/h4-11,19H,1-3H3.
What are the key properties of N-tert-butyl-2-pyrrolo[2,1-f][1,2,4]triazin-7-ylbenzenesulfonamide?
N-tert-butyl-2-pyrrolo[2,1-f][1,2,4]triazin-7-ylbenzenesulfonamide has a molecular weight of 330.41 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-pyrrolo[2,1-f][1,2,4]triazin-7-ylbenzenesulfonamide is sourced from PubChem (CID 173071083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).