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

C13H10ClN3O3S — CID 122462511

IUPAC5-chloro-3-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCS(=O)(=O)c1cccc(-n2cnn3ccc(Cl)c3c2=O)c1
InChIInChI=1S/C13H10ClN3O3S/c1-21(19,20)10-4-2-3-9(7-10)16-8-15-17-6-5-11(14)12(17)13(16)18/h2-8H,1H3
InChIKeyBDKAJCGUAYUHFW-UHFFFAOYSA-N
MW323.76 g/mol
LogP1.54
Rot. Bonds2

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

5-chloro-3-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 122462511) has the molecular formula C13H10ClN3O3S and a molecular weight of 323.76 g/mol. Its IUPAC name is 5-chloro-3-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-3-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID122462511
Molecular FormulaC13H10ClN3O3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC Name5-chloro-3-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCS(=O)(=O)c1cccc(-n2cnn3ccc(Cl)c3c2=O)c1
InChIInChI=1S/C13H10ClN3O3S/c1-21(19,20)10-4-2-3-9(7-10)16-8-15-17-6-5-11(14)12(17)13(16)18/h2-8H,1H3
InChIKeyBDKAJCGUAYUHFW-UHFFFAOYSA-N
XLogP1.54
TPSA73.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-3-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 122462511) is 5-chloro-3-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-3-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-3-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is CS(=O)(=O)c1cccc(-n2cnn3ccc(Cl)c3c2=O)c1.
What is the InChIKey of 5-chloro-3-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is BDKAJCGUAYUHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3S/c1-21(19,20)10-4-2-3-9(7-10)16-8-15-17-6-5-11(14)12(17)13(16)18/h2-8H,1H3.
What are the key properties of 5-chloro-3-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-3-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 323.76 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 122462511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).