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

C17H21N5O2S — CID 59185455

IUPAC[(2S,3S,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol
SMILESC[C@@H]1[C@@H](CO)O[C@@H](c2cc(-c3nccs3)c3c(N)ncnn23)C1(C)C
InChIInChI=1S/C17H21N5O2S/c1-9-12(7-23)24-14(17(9,2)3)11-6-10(16-19-4-5-25-16)13-15(18)20-8-21-22(11)13/h4-6,8-9,12,14,23H,7H2,1-3H3,(H2,18,20,21)/t9-,12-,14+/m1/s1
InChIKeyBVIXZECKXRGMTM-IUPBHXKESA-N
MW359.46 g/mol
LogP2.53
Rot. Bonds3

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

[(2S,3S,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol (PubChem CID 59185455) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is [(2S,3S,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol
PubChem CID59185455
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name[(2S,3S,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol
SMILESC[C@@H]1[C@@H](CO)O[C@@H](c2cc(-c3nccs3)c3c(N)ncnn23)C1(C)C
InChIInChI=1S/C17H21N5O2S/c1-9-12(7-23)24-14(17(9,2)3)11-6-10(16-19-4-5-25-16)13-15(18)20-8-21-22(11)13/h4-6,8-9,12,14,23H,7H2,1-3H3,(H2,18,20,21)/t9-,12-,14+/m1/s1
InChIKeyBVIXZECKXRGMTM-IUPBHXKESA-N
XLogP2.53
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S,3S,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol?
The IUPAC name of [(2S,3S,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol (CID 59185455) is [(2S,3S,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol.
What is the SMILES notation for [(2S,3S,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol?
The canonical SMILES for [(2S,3S,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol is C[C@@H]1[C@@H](CO)O[C@@H](c2cc(-c3nccs3)c3c(N)ncnn23)C1(C)C.
What is the InChIKey of [(2S,3S,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol?
The InChIKey is BVIXZECKXRGMTM-IUPBHXKESA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-9-12(7-23)24-14(17(9,2)3)11-6-10(16-19-4-5-25-16)13-15(18)20-8-21-22(11)13/h4-6,8-9,12,14,23H,7H2,1-3H3,(H2,18,20,21)/t9-,12-,14+/m1/s1.
What are the key properties of [(2S,3S,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol?
[(2S,3S,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol has a molecular weight of 359.46 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol is sourced from PubChem (CID 59185455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).