2-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine

C13H10ClN3O2S — CID 87120025

IUPAC2-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCS(=O)(=O)c1ccc(-c2ccc3cnc(Cl)nn23)cc1
InChIInChI=1S/C13H10ClN3O2S/c1-20(18,19)11-5-2-9(3-6-11)12-7-4-10-8-15-13(14)16-17(10)12/h2-8H,1H3
InChIKeyFPYJORPLXDJMHJ-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.45
Rot. Bonds2

About 2-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine

2-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 87120025) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name2-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID87120025
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Name2-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCS(=O)(=O)c1ccc(-c2ccc3cnc(Cl)nn23)cc1
InChIInChI=1S/C13H10ClN3O2S/c1-20(18,19)11-5-2-9(3-6-11)12-7-4-10-8-15-13(14)16-17(10)12/h2-8H,1H3
InChIKeyFPYJORPLXDJMHJ-UHFFFAOYSA-N
XLogP2.45
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712281
2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine
CID 66711400
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711917
N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711665
5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine
CID 21221476
3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzonitrile
CID 90670281
3-(4-methylsulfonylphenyl)imidazo[1,2-a]pyrazine
CID 157020249
2-chloro-5-methyl-3-(4-methylsulfonylphenyl)pyridine
CID 15380940
6-(4-methylsulfinylphenyl)-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine
CID 155545020
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
5-(4-methylsulfonylphenyl)-1,7,9-triazatricyclo[4.3.0.02,8]nona-2,4,6,8-tetraene
CID 67481414
7-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710786

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 2-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine (CID 87120025) is 2-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 2-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 2-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine is CS(=O)(=O)c1ccc(-c2ccc3cnc(Cl)nn23)cc1.
What is the InChIKey of 2-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is FPYJORPLXDJMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c1-20(18,19)11-5-2-9(3-6-11)12-7-4-10-8-15-13(14)16-17(10)12/h2-8H,1H3.
What are the key properties of 2-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine?
2-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 307.76 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 87120025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).