5-[3-amino-4-(benzyliminomethyl)phenyl]-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C21H20N6 — CID 147976559

IUPAC5-[3-amino-4-(benzyliminomethyl)phenyl]-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1nc(N)c2c(-c3ccc(/C=N/Cc4ccccc4)c(N)c3)ccn2n1
InChIInChI=1S/C21H20N6/c1-14-25-21(23)20-18(9-10-27(20)26-14)16-7-8-17(19(22)11-16)13-24-12-15-5-3-2-4-6-15/h2-11,13H,12,22H2,1H3,(H2,23,25,26)/b24-13+
InChIKeyIFIWXBSNEMKICV-ZMOGYAJESA-N
MW356.43 g/mol
LogP3.49
Rot. Bonds4

About 5-[3-amino-4-(benzyliminomethyl)phenyl]-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[3-amino-4-(benzyliminomethyl)phenyl]-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 147976559) has the molecular formula C21H20N6 and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-[3-amino-4-(benzyliminomethyl)phenyl]-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[3-amino-4-(benzyliminomethyl)phenyl]-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID147976559
Molecular FormulaC21H20N6
Molecular Weight356.43 g/mol
Exact Mass356.17
IUPAC Name5-[3-amino-4-(benzyliminomethyl)phenyl]-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1nc(N)c2c(-c3ccc(/C=N/Cc4ccccc4)c(N)c3)ccn2n1
InChIInChI=1S/C21H20N6/c1-14-25-21(23)20-18(9-10-27(20)26-14)16-7-8-17(19(22)11-16)13-24-12-15-5-3-2-4-6-15/h2-11,13H,12,22H2,1H3,(H2,23,25,26)/b24-13+
InChIKeyIFIWXBSNEMKICV-ZMOGYAJESA-N
XLogP3.49
TPSA94.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-4-(benzyliminomethyl)phenyl]-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[3-amino-4-(benzyliminomethyl)phenyl]-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 147976559) is 5-[3-amino-4-(benzyliminomethyl)phenyl]-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[3-amino-4-(benzyliminomethyl)phenyl]-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[3-amino-4-(benzyliminomethyl)phenyl]-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1nc(N)c2c(-c3ccc(/C=N/Cc4ccccc4)c(N)c3)ccn2n1.
What is the InChIKey of 5-[3-amino-4-(benzyliminomethyl)phenyl]-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is IFIWXBSNEMKICV-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H20N6/c1-14-25-21(23)20-18(9-10-27(20)26-14)16-7-8-17(19(22)11-16)13-24-12-15-5-3-2-4-6-15/h2-11,13H,12,22H2,1H3,(H2,23,25,26)/b24-13+.
What are the key properties of 5-[3-amino-4-(benzyliminomethyl)phenyl]-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[3-amino-4-(benzyliminomethyl)phenyl]-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 356.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-4-(benzyliminomethyl)phenyl]-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 147976559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).