5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;phenylmethanamine

C48H42N12O5S2 — CID 159364508

IUPAC5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;phenylmethanamine
SMILESNCc1ccccc1.NS(=O)(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.NS(=O)(=O)c1cncc(-c2nn3ccc(-c4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C24H20N6O2S.C17H13N5O3S.C7H9N/c25-33(31,32)20-13-19(15-26-16-20)23-28-24(27-14-17-7-3-1-4-8-17)22-21(11-12-30(22)29-23)18-9-5-2-6-10-18;18-26(24,25)13-8-12(9-19-10-13)16-20-17(23)15-14(6-7-22(15)21-16)11-4-2-1-3-5-11;8-6-7-4-2-1-3-5-7/h1-13,15-16H,14H2,(H2,25,31,32)(H,27,28,29);1-10H,(H2,18,24,25)(H,20,21,23);1-5H,6,8H2
InChIKeyLIYNNSQRBJVALR-UHFFFAOYSA-N
MW931.08 g/mol
LogP6.26
Rot. Bonds10

About 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;phenylmethanamine

5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;phenylmethanamine (PubChem CID 159364508) has the molecular formula C48H42N12O5S2 and a molecular weight of 931.08 g/mol. Its IUPAC name is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;phenylmethanamine.

Molecular Properties

Compound Name5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;phenylmethanamine
PubChem CID159364508
Molecular FormulaC48H42N12O5S2
Molecular Weight931.08 g/mol
Exact Mass930.28
IUPAC Name5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;phenylmethanamine
SMILESNCc1ccccc1.NS(=O)(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.NS(=O)(=O)c1cncc(-c2nn3ccc(-c4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C24H20N6O2S.C17H13N5O3S.C7H9N/c25-33(31,32)20-13-19(15-26-16-20)23-28-24(27-14-17-7-3-1-4-8-17)22-21(11-12-30(22)29-23)18-9-5-2-6-10-18;18-26(24,25)13-8-12(9-19-10-13)16-20-17(23)15-14(6-7-22(15)21-16)11-4-2-1-3-5-11;8-6-7-4-2-1-3-5-7/h1-13,15-16H,14H2,(H2,25,31,32)(H,27,28,29);1-10H,(H2,18,24,25)(H,20,21,23);1-5H,6,8H2
InChIKeyLIYNNSQRBJVALR-UHFFFAOYSA-N
XLogP6.26
TPSA264.50 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.08
LogP ≤ 56.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;phenylmethanamine 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 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;phenylmethanamine?
The IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;phenylmethanamine (CID 159364508) is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;phenylmethanamine.
What is the SMILES notation for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;phenylmethanamine?
The canonical SMILES for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;phenylmethanamine is NCc1ccccc1.NS(=O)(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.NS(=O)(=O)c1cncc(-c2nn3ccc(-c4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;phenylmethanamine?
The InChIKey is LIYNNSQRBJVALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S.C17H13N5O3S.C7H9N/c25-33(31,32)20-13-19(15-26-16-20)23-28-24(27-14-17-7-3-1-4-8-17)22-21(11-12-30(22)29-23)18-9-5-2-6-10-18;18-26(24,25)13-8-12(9-19-10-13)16-20-17(23)15-14(6-7-22(15)21-16)11-4-2-1-3-5-11;8-6-7-4-2-1-3-5-7/h1-13,15-16H,14H2,(H2,25,31,32)(H,27,28,29);1-10H,(H2,18,24,25)(H,20,21,23);1-5H,6,8H2.
What are the key properties of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;phenylmethanamine?
5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;phenylmethanamine has a molecular weight of 931.08 g/mol, XLogP of 6.26, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;phenylmethanamine is sourced from PubChem (CID 159364508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).