5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide

C24H20N6O2S — CID 90424814

IUPAC5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)ccn23)c1
InChIInChI=1S/C24H20N6O2S/c25-33(31,32)20-13-19(15-26-16-20)24-29-28-23(27-14-17-7-3-1-4-8-17)22-21(11-12-30(22)24)18-9-5-2-6-10-18/h1-13,15-16H,14H2,(H,27,28)(H2,25,31,32)
InChIKeyRFAJTZCURLIFKJ-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.72
Rot. Bonds6

About 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide

5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide (PubChem CID 90424814) has the molecular formula C24H20N6O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide
PubChem CID90424814
Molecular FormulaC24H20N6O2S
Molecular Weight456.53 g/mol
Exact Mass456.14
IUPAC Name5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)ccn23)c1
InChIInChI=1S/C24H20N6O2S/c25-33(31,32)20-13-19(15-26-16-20)24-29-28-23(27-14-17-7-3-1-4-8-17)22-21(11-12-30(22)24)18-9-5-2-6-10-18/h1-13,15-16H,14H2,(H,27,28)(H2,25,31,32)
InChIKeyRFAJTZCURLIFKJ-UHFFFAOYSA-N
XLogP3.72
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide (CID 90424814) is 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)ccn23)c1.
What is the InChIKey of 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide?
The InChIKey is RFAJTZCURLIFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S/c25-33(31,32)20-13-19(15-26-16-20)24-29-28-23(27-14-17-7-3-1-4-8-17)22-21(11-12-30(22)24)18-9-5-2-6-10-18/h1-13,15-16H,14H2,(H,27,28)(H2,25,31,32).
What are the key properties of 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide?
5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide has a molecular weight of 456.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90424814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).