N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;phenylmethanamine

C65H54Cl3N15O2 — CID 160956956

IUPACN'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;phenylmethanamine
SMILESClc1nc(Cl)c2c(-c3ccccc3)ccn2n1.Clc1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1.NC(=O)CC(=O)Nc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.NCc1ccccc1
InChIInChI=1S/C27H23N7O2.C19H15ClN4.C12H7Cl2N3.C7H9N/c28-23(35)14-24(36)31-21-13-20(16-29-17-21)26-32-27(30-15-18-7-3-1-4-8-18)25-22(11-12-34(25)33-26)19-9-5-2-6-10-19;20-19-22-18(21-13-14-7-3-1-4-8-14)17-16(11-12-24(17)23-19)15-9-5-2-6-10-15;13-11-10-9(8-4-2-1-3-5-8)6-7-17(10)16-12(14)15-11;8-6-7-4-2-1-3-5-7/h1-13,16-17H,14-15H2,(H2,28,35)(H,31,36)(H,30,32,33);1-12H,13H2,(H,21,22,23);1-7H;1-5H,6,8H2
InChIKeySWMYODUBADCTAC-UHFFFAOYSA-N
MW1183.61 g/mol
LogP13.39
Rot. Bonds14

About N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;phenylmethanamine

N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;phenylmethanamine (PubChem CID 160956956) has the molecular formula C65H54Cl3N15O2 and a molecular weight of 1183.61 g/mol. Its IUPAC name is N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;phenylmethanamine.

Molecular Properties

Compound NameN'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;phenylmethanamine
PubChem CID160956956
Molecular FormulaC65H54Cl3N15O2
Molecular Weight1183.61 g/mol
Exact Mass1181.37
IUPAC NameN'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;phenylmethanamine
SMILESClc1nc(Cl)c2c(-c3ccccc3)ccn2n1.Clc1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1.NC(=O)CC(=O)Nc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.NCc1ccccc1
InChIInChI=1S/C27H23N7O2.C19H15ClN4.C12H7Cl2N3.C7H9N/c28-23(35)14-24(36)31-21-13-20(16-29-17-21)26-32-27(30-15-18-7-3-1-4-8-18)25-22(11-12-34(25)33-26)19-9-5-2-6-10-19;20-19-22-18(21-13-14-7-3-1-4-8-14)17-16(11-12-24(17)23-19)15-9-5-2-6-10-15;13-11-10-9(8-4-2-1-3-5-8)6-7-17(10)16-12(14)15-11;8-6-7-4-2-1-3-5-7/h1-13,16-17H,14-15H2,(H2,28,35)(H,31,36)(H,30,32,33);1-12H,13H2,(H,21,22,23);1-7H;1-5H,6,8H2
InChIKeySWMYODUBADCTAC-UHFFFAOYSA-N
XLogP13.39
TPSA225.73 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.61
LogP ≤ 513.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;phenylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;phenylmethanamine?
The IUPAC name of N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;phenylmethanamine (CID 160956956) is N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;phenylmethanamine.
What is the SMILES notation for N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;phenylmethanamine?
The canonical SMILES for N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;phenylmethanamine is Clc1nc(Cl)c2c(-c3ccccc3)ccn2n1.Clc1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1.NC(=O)CC(=O)Nc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.NCc1ccccc1.
What is the InChIKey of N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;phenylmethanamine?
The InChIKey is SWMYODUBADCTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O2.C19H15ClN4.C12H7Cl2N3.C7H9N/c28-23(35)14-24(36)31-21-13-20(16-29-17-21)26-32-27(30-15-18-7-3-1-4-8-18)25-22(11-12-34(25)33-26)19-9-5-2-6-10-19;20-19-22-18(21-13-14-7-3-1-4-8-14)17-16(11-12-24(17)23-19)15-9-5-2-6-10-15;13-11-10-9(8-4-2-1-3-5-8)6-7-17(10)16-12(14)15-11;8-6-7-4-2-1-3-5-7/h1-13,16-17H,14-15H2,(H2,28,35)(H,31,36)(H,30,32,33);1-12H,13H2,(H,21,22,23);1-7H;1-5H,6,8H2.
What are the key properties of N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;phenylmethanamine?
N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;phenylmethanamine has a molecular weight of 1183.61 g/mol, XLogP of 13.39, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;phenylmethanamine is sourced from PubChem (CID 160956956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).