5-chloro-2-iodo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

C12H8ClIN4O — CID 122462436

IUPAC5-chloro-2-iodo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc(I)n1Cc1ccccn1
InChIInChI=1S/C12H8ClIN4O/c13-9-4-6-18-10(9)11(19)17(12(14)16-18)7-8-3-1-2-5-15-8/h1-6H,7H2
InChIKeyDVZNXYWSSDEWSQ-UHFFFAOYSA-N
MW386.58 g/mol
LogP2.20
Rot. Bonds2

About 5-chloro-2-iodo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-2-iodo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 122462436) has the molecular formula C12H8ClIN4O and a molecular weight of 386.58 g/mol. Its IUPAC name is 5-chloro-2-iodo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-2-iodo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID122462436
Molecular FormulaC12H8ClIN4O
Molecular Weight386.58 g/mol
Exact Mass385.94
IUPAC Name5-chloro-2-iodo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc(I)n1Cc1ccccn1
InChIInChI=1S/C12H8ClIN4O/c13-9-4-6-18-10(9)11(19)17(12(14)16-18)7-8-3-1-2-5-15-8/h1-6H,7H2
InChIKeyDVZNXYWSSDEWSQ-UHFFFAOYSA-N
XLogP2.20
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-iodo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-2-iodo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 122462436) is 5-chloro-2-iodo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-2-iodo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-2-iodo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2c(Cl)ccn2nc(I)n1Cc1ccccn1.
What is the InChIKey of 5-chloro-2-iodo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is DVZNXYWSSDEWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClIN4O/c13-9-4-6-18-10(9)11(19)17(12(14)16-18)7-8-3-1-2-5-15-8/h1-6H,7H2.
What are the key properties of 5-chloro-2-iodo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-2-iodo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 386.58 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-iodo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 122462436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).