5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C13H10ClN3OS — CID 145128508

IUPAC5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCSc1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C13H10ClN3OS/c1-19-13-15-16-8-7-10(14)11(16)12(18)17(13)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyJUDYJIPRPHQQGM-UHFFFAOYSA-N
MW291.76 g/mol
LogP2.86
Rot. Bonds2

About 5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 145128508) has the molecular formula C13H10ClN3OS and a molecular weight of 291.76 g/mol. Its IUPAC name is 5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID145128508
Molecular FormulaC13H10ClN3OS
Molecular Weight291.76 g/mol
Exact Mass291.02
IUPAC Name5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCSc1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C13H10ClN3OS/c1-19-13-15-16-8-7-10(14)11(16)12(18)17(13)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyJUDYJIPRPHQQGM-UHFFFAOYSA-N
XLogP2.86
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-ethyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557981
2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 152933290
5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 134433516
6-methoxy-5-methyl-2-methylsulfanyl-3-phenylpyrimidin-4-one
CID 70242692
2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445921
2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 161011337
5-methyl-3-phenyl-2-propylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 134446028
2-[(2S)-1-(2-amino-5-chloropyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 162159225
2-[[(2-amino-8-chloropyrazolo[1,5-a][1,3,5]triazin-4-yl)-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557996
2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051650
2-methylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8001799
1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione
CID 12946546

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 145128508) is 5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is CSc1nn2ccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is JUDYJIPRPHQQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3OS/c1-19-13-15-16-8-7-10(14)11(16)12(18)17(13)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of 5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 291.76 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 145128508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).