N-(3H-1,2-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C19H13ClN4O2 — CID 87399201

IUPACN-(3H-1,2-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESClc1cccc(-c2ccc3cnc(Nc4ccc5c(c4)COO5)nn23)c1
InChIInChI=1S/C19H13ClN4O2/c20-14-3-1-2-12(8-14)17-6-5-16-10-21-19(23-24(16)17)22-15-4-7-18-13(9-15)11-25-26-18/h1-10H,11H2,(H,22,23)
InChIKeyWYCJNDSPOVCBIW-UHFFFAOYSA-N
MW364.79 g/mol
LogP4.62
Rot. Bonds3

About N-(3H-1,2-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

N-(3H-1,2-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 87399201) has the molecular formula C19H13ClN4O2 and a molecular weight of 364.79 g/mol. Its IUPAC name is N-(3H-1,2-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-(3H-1,2-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID87399201
Molecular FormulaC19H13ClN4O2
Molecular Weight364.79 g/mol
Exact Mass364.07
IUPAC NameN-(3H-1,2-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESClc1cccc(-c2ccc3cnc(Nc4ccc5c(c4)COO5)nn23)c1
InChIInChI=1S/C19H13ClN4O2/c20-14-3-1-2-12(8-14)17-6-5-16-10-21-19(23-24(16)17)22-15-4-7-18-13(9-15)11-25-26-18/h1-10H,11H2,(H,22,23)
InChIKeyWYCJNDSPOVCBIW-UHFFFAOYSA-N
XLogP4.62
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3H-1,2-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-(3H-1,2-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 87399201) is N-(3H-1,2-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-(3H-1,2-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-(3H-1,2-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is Clc1cccc(-c2ccc3cnc(Nc4ccc5c(c4)COO5)nn23)c1.
What is the InChIKey of N-(3H-1,2-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is WYCJNDSPOVCBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2/c20-14-3-1-2-12(8-14)17-6-5-16-10-21-19(23-24(16)17)22-15-4-7-18-13(9-15)11-25-26-18/h1-10H,11H2,(H,22,23).
What are the key properties of N-(3H-1,2-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-(3H-1,2-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 364.79 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-1,2-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 87399201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).