2-methylsulfanyl-7-phenylpyrrolo[2,1-f][1,2,4]triazine

C13H11N3S — CID 57416118

IUPAC2-methylsulfanyl-7-phenylpyrrolo[2,1-f][1,2,4]triazine
SMILESCSc1ncc2ccc(-c3ccccc3)n2n1
InChIInChI=1S/C13H11N3S/c1-17-13-14-9-11-7-8-12(16(11)15-13)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyOVHQVJYXRNCVRM-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.12
Rot. Bonds2

About 2-methylsulfanyl-7-phenylpyrrolo[2,1-f][1,2,4]triazine

2-methylsulfanyl-7-phenylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 57416118) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-methylsulfanyl-7-phenylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name2-methylsulfanyl-7-phenylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID57416118
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name2-methylsulfanyl-7-phenylpyrrolo[2,1-f][1,2,4]triazine
SMILESCSc1ncc2ccc(-c3ccccc3)n2n1
InChIInChI=1S/C13H11N3S/c1-17-13-14-9-11-7-8-12(16(11)15-13)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyOVHQVJYXRNCVRM-UHFFFAOYSA-N
XLogP3.12
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-7-phenylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 2-methylsulfanyl-7-phenylpyrrolo[2,1-f][1,2,4]triazine (CID 57416118) is 2-methylsulfanyl-7-phenylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 2-methylsulfanyl-7-phenylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 2-methylsulfanyl-7-phenylpyrrolo[2,1-f][1,2,4]triazine is CSc1ncc2ccc(-c3ccccc3)n2n1.
What is the InChIKey of 2-methylsulfanyl-7-phenylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is OVHQVJYXRNCVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c1-17-13-14-9-11-7-8-12(16(11)15-13)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of 2-methylsulfanyl-7-phenylpyrrolo[2,1-f][1,2,4]triazine?
2-methylsulfanyl-7-phenylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 241.32 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7-phenylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 57416118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).