[(2S,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluorooxolan-2-yl]methanol

C14H14FN5O2S — CID 71229172

IUPAC[(2S,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluorooxolan-2-yl]methanol
SMILESNc1ncnn2c([C@@H]3O[C@H](CO)C[C@@H]3F)cc(-c3nccs3)c12
InChIInChI=1S/C14H14FN5O2S/c15-9-3-7(5-21)22-12(9)10-4-8(14-17-1-2-23-14)11-13(16)18-6-19-20(10)11/h1-2,4,6-7,9,12,21H,3,5H2,(H2,16,18,19)/t7-,9-,12+/m0/s1
InChIKeyMYUOCULQVDLLFI-QOSJWCAFSA-N
MW335.36 g/mol
LogP1.60
Rot. Bonds3

About [(2S,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluorooxolan-2-yl]methanol

[(2S,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluorooxolan-2-yl]methanol (PubChem CID 71229172) has the molecular formula C14H14FN5O2S and a molecular weight of 335.36 g/mol. Its IUPAC name is [(2S,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluorooxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluorooxolan-2-yl]methanol
PubChem CID71229172
Molecular FormulaC14H14FN5O2S
Molecular Weight335.36 g/mol
Exact Mass335.09
IUPAC Name[(2S,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluorooxolan-2-yl]methanol
SMILESNc1ncnn2c([C@@H]3O[C@H](CO)C[C@@H]3F)cc(-c3nccs3)c12
InChIInChI=1S/C14H14FN5O2S/c15-9-3-7(5-21)22-12(9)10-4-8(14-17-1-2-23-14)11-13(16)18-6-19-20(10)11/h1-2,4,6-7,9,12,21H,3,5H2,(H2,16,18,19)/t7-,9-,12+/m0/s1
InChIKeyMYUOCULQVDLLFI-QOSJWCAFSA-N
XLogP1.60
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluorooxolan-2-yl]methanol?
The IUPAC name of [(2S,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluorooxolan-2-yl]methanol (CID 71229172) is [(2S,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluorooxolan-2-yl]methanol.
What is the SMILES notation for [(2S,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluorooxolan-2-yl]methanol?
The canonical SMILES for [(2S,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluorooxolan-2-yl]methanol is Nc1ncnn2c([C@@H]3O[C@H](CO)C[C@@H]3F)cc(-c3nccs3)c12.
What is the InChIKey of [(2S,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluorooxolan-2-yl]methanol?
The InChIKey is MYUOCULQVDLLFI-QOSJWCAFSA-N. The full InChI is InChI=1S/C14H14FN5O2S/c15-9-3-7(5-21)22-12(9)10-4-8(14-17-1-2-23-14)11-13(16)18-6-19-20(10)11/h1-2,4,6-7,9,12,21H,3,5H2,(H2,16,18,19)/t7-,9-,12+/m0/s1.
What are the key properties of [(2S,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluorooxolan-2-yl]methanol?
[(2S,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluorooxolan-2-yl]methanol has a molecular weight of 335.36 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluorooxolan-2-yl]methanol is sourced from PubChem (CID 71229172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).