7-cyclopentyl-5-fluoro-N-(thian-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C16H21FN4S — CID 169118087

IUPAC7-cyclopentyl-5-fluoro-N-(thian-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESFc1cc(C2CCCC2)n2nc(NC3CCSCC3)ncc12
InChIInChI=1S/C16H21FN4S/c17-13-9-14(11-3-1-2-4-11)21-15(13)10-18-16(20-21)19-12-5-7-22-8-6-12/h9-12H,1-8H2,(H,19,20)
InChIKeyYCQNCBIUDQSCTC-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.83
Rot. Bonds3

About 7-cyclopentyl-5-fluoro-N-(thian-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

7-cyclopentyl-5-fluoro-N-(thian-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 169118087) has the molecular formula C16H21FN4S and a molecular weight of 320.44 g/mol. Its IUPAC name is 7-cyclopentyl-5-fluoro-N-(thian-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name7-cyclopentyl-5-fluoro-N-(thian-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID169118087
Molecular FormulaC16H21FN4S
Molecular Weight320.44 g/mol
Exact Mass320.15
IUPAC Name7-cyclopentyl-5-fluoro-N-(thian-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESFc1cc(C2CCCC2)n2nc(NC3CCSCC3)ncc12
InChIInChI=1S/C16H21FN4S/c17-13-9-14(11-3-1-2-4-11)21-15(13)10-18-16(20-21)19-12-5-7-22-8-6-12/h9-12H,1-8H2,(H,19,20)
InChIKeyYCQNCBIUDQSCTC-UHFFFAOYSA-N
XLogP3.83
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-5-fluoro-N-(thian-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 7-cyclopentyl-5-fluoro-N-(thian-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 169118087) is 7-cyclopentyl-5-fluoro-N-(thian-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 7-cyclopentyl-5-fluoro-N-(thian-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 7-cyclopentyl-5-fluoro-N-(thian-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is Fc1cc(C2CCCC2)n2nc(NC3CCSCC3)ncc12.
What is the InChIKey of 7-cyclopentyl-5-fluoro-N-(thian-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is YCQNCBIUDQSCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4S/c17-13-9-14(11-3-1-2-4-11)21-15(13)10-18-16(20-21)19-12-5-7-22-8-6-12/h9-12H,1-8H2,(H,19,20).
What are the key properties of 7-cyclopentyl-5-fluoro-N-(thian-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
7-cyclopentyl-5-fluoro-N-(thian-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 320.44 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-5-fluoro-N-(thian-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 169118087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).