5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine

C56H57ClN12O4S2 — CID 160674910

IUPAC5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2nnc(Cl)c3c(-c4ccccc4)ccn23)c1.CC(C)(C)NS(=O)(=O)c1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)ccn23)c1.NCc1ccccc1
InChIInChI=1S/C28H28N6O2S.C21H20ClN5O2S.C7H9N/c1-28(2,3)33-37(35,36)23-16-22(18-29-19-23)27-32-31-26(30-17-20-10-6-4-7-11-20)25-24(14-15-34(25)27)21-12-8-5-9-13-21;1-21(2,3)26-30(28,29)16-11-15(12-23-13-16)20-25-24-19(22)18-17(9-10-27(18)20)14-7-5-4-6-8-14;8-6-7-4-2-1-3-5-7/h4-16,18-19,33H,17H2,1-3H3,(H,30,31);4-13,26H,1-3H3;1-5H,6,8H2
InChIKeyRNKGKTNJAVYZFY-UHFFFAOYSA-N
MW1061.74 g/mol
LogP10.48
Rot. Bonds12

About 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine

5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine (PubChem CID 160674910) has the molecular formula C56H57ClN12O4S2 and a molecular weight of 1061.74 g/mol. Its IUPAC name is 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine.

Molecular Properties

Compound Name5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine
PubChem CID160674910
Molecular FormulaC56H57ClN12O4S2
Molecular Weight1061.74 g/mol
Exact Mass1060.38
IUPAC Name5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2nnc(Cl)c3c(-c4ccccc4)ccn23)c1.CC(C)(C)NS(=O)(=O)c1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)ccn23)c1.NCc1ccccc1
InChIInChI=1S/C28H28N6O2S.C21H20ClN5O2S.C7H9N/c1-28(2,3)33-37(35,36)23-16-22(18-29-19-23)27-32-31-26(30-17-20-10-6-4-7-11-20)25-24(14-15-34(25)27)21-12-8-5-9-13-21;1-21(2,3)26-30(28,29)16-11-15(12-23-13-16)20-25-24-19(22)18-17(9-10-27(18)20)14-7-5-4-6-8-14;8-6-7-4-2-1-3-5-7/h4-16,18-19,33H,17H2,1-3H3,(H,30,31);4-13,26H,1-3H3;1-5H,6,8H2
InChIKeyRNKGKTNJAVYZFY-UHFFFAOYSA-N
XLogP10.48
TPSA216.55 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.74
LogP ≤ 510.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine with MolForge

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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]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine?
The IUPAC name of 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine (CID 160674910) is 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine.
What is the SMILES notation for 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine?
The canonical SMILES for 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine is CC(C)(C)NS(=O)(=O)c1cncc(-c2nnc(Cl)c3c(-c4ccccc4)ccn23)c1.CC(C)(C)NS(=O)(=O)c1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)ccn23)c1.NCc1ccccc1.
What is the InChIKey of 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine?
The InChIKey is RNKGKTNJAVYZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S.C21H20ClN5O2S.C7H9N/c1-28(2,3)33-37(35,36)23-16-22(18-29-19-23)27-32-31-26(30-17-20-10-6-4-7-11-20)25-24(14-15-34(25)27)21-12-8-5-9-13-21;1-21(2,3)26-30(28,29)16-11-15(12-23-13-16)20-25-24-19(22)18-17(9-10-27(18)20)14-7-5-4-6-8-14;8-6-7-4-2-1-3-5-7/h4-16,18-19,33H,17H2,1-3H3,(H,30,31);4-13,26H,1-3H3;1-5H,6,8H2.
What are the key properties of 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine?
5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine has a molecular weight of 1061.74 g/mol, XLogP of 10.48, 12 rotatable bonds, 4 hydrogen bond donors, and 14 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]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine is sourced from PubChem (CID 160674910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).