(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol

C15H17N5O3S — CID 59185437

IUPAC(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@H]1[C@H](O)[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C15H17N5O3S/c1-7-10(5-21)23-13(12(7)22)9-4-8(15-17-2-3-24-15)11-14(16)18-6-19-20(9)11/h2-4,6-7,10,12-13,21-22H,5H2,1H3,(H2,16,18,19)/t7-,10-,12+,13+/m1/s1
InChIKeyYHFKAUZETWJYKC-SJFDICSNSA-N
MW347.40 g/mol
LogP0.86
Rot. Bonds3

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

(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 59185437) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID59185437
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@H]1[C@H](O)[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C15H17N5O3S/c1-7-10(5-21)23-13(12(7)22)9-4-8(15-17-2-3-24-15)11-14(16)18-6-19-20(9)11/h2-4,6-7,10,12-13,21-22H,5H2,1H3,(H2,16,18,19)/t7-,10-,12+,13+/m1/s1
InChIKeyYHFKAUZETWJYKC-SJFDICSNSA-N
XLogP0.86
TPSA118.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of (2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol (CID 59185437) is (2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for (2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for (2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol is C[C@H]1[C@H](O)[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@H]1CO.
What is the InChIKey of (2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is YHFKAUZETWJYKC-SJFDICSNSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-7-10(5-21)23-13(12(7)22)9-4-8(15-17-2-3-24-15)11-14(16)18-6-19-20(9)11/h2-4,6-7,10,12-13,21-22H,5H2,1H3,(H2,16,18,19)/t7-,10-,12+,13+/m1/s1.
What are the key properties of (2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol?
(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 347.40 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 59185437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).