2-chloro-N-(4-iodophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C12H8ClIN4 — CID 155227839

IUPAC2-chloro-N-(4-iodophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESClc1nc(Nc2ccc(I)cc2)c2cccn2n1
InChIInChI=1S/C12H8ClIN4/c13-12-16-11(10-2-1-7-18(10)17-12)15-9-5-3-8(14)4-6-9/h1-7H,(H,15,16,17)
InChIKeyQNCMXBKFVMQDBQ-UHFFFAOYSA-N
MW370.58 g/mol
LogP3.73
Rot. Bonds2

About 2-chloro-N-(4-iodophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-chloro-N-(4-iodophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 155227839) has the molecular formula C12H8ClIN4 and a molecular weight of 370.58 g/mol. Its IUPAC name is 2-chloro-N-(4-iodophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(4-iodophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID155227839
Molecular FormulaC12H8ClIN4
Molecular Weight370.58 g/mol
Exact Mass369.95
IUPAC Name2-chloro-N-(4-iodophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESClc1nc(Nc2ccc(I)cc2)c2cccn2n1
InChIInChI=1S/C12H8ClIN4/c13-12-16-11(10-2-1-7-18(10)17-12)15-9-5-3-8(14)4-6-9/h1-7H,(H,15,16,17)
InChIKeyQNCMXBKFVMQDBQ-UHFFFAOYSA-N
XLogP3.73
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-iodophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-chloro-N-(4-iodophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 155227839) is 2-chloro-N-(4-iodophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-chloro-N-(4-iodophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-chloro-N-(4-iodophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Clc1nc(Nc2ccc(I)cc2)c2cccn2n1.
What is the InChIKey of 2-chloro-N-(4-iodophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is QNCMXBKFVMQDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClIN4/c13-12-16-11(10-2-1-7-18(10)17-12)15-9-5-3-8(14)4-6-9/h1-7H,(H,15,16,17).
What are the key properties of 2-chloro-N-(4-iodophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-chloro-N-(4-iodophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 370.58 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-iodophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 155227839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).