7-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine

C14H12F2N4S — CID 169117389

IUPAC7-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
SMILESCSc1ncc2ccc(-c3ccc(CC(F)F)cn3)n2n1
InChIInChI=1S/C14H12F2N4S/c1-21-14-18-8-10-3-5-12(20(10)19-14)11-4-2-9(7-17-11)6-13(15)16/h2-5,7-8,13H,6H2,1H3
InChIKeyZCTFWIMIAWCIIV-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.32
Rot. Bonds4

About 7-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine

7-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 169117389) has the molecular formula C14H12F2N4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 7-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID169117389
Molecular FormulaC14H12F2N4S
Molecular Weight306.34 g/mol
Exact Mass306.08
IUPAC Name7-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
SMILESCSc1ncc2ccc(-c3ccc(CC(F)F)cn3)n2n1
InChIInChI=1S/C14H12F2N4S/c1-21-14-18-8-10-3-5-12(20(10)19-14)11-4-2-9(7-17-11)6-13(15)16/h2-5,7-8,13H,6H2,1H3
InChIKeyZCTFWIMIAWCIIV-UHFFFAOYSA-N
XLogP3.32
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 7-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine (CID 169117389) is 7-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 7-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 7-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine is CSc1ncc2ccc(-c3ccc(CC(F)F)cn3)n2n1.
What is the InChIKey of 7-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is ZCTFWIMIAWCIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4S/c1-21-14-18-8-10-3-5-12(20(10)19-14)11-4-2-9(7-17-11)6-13(15)16/h2-5,7-8,13H,6H2,1H3.
What are the key properties of 7-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
7-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 306.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 169117389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).