2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyl-5-propyloxolan-3-ol

C17H21N5O2S — CID 91171841

IUPAC2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyl-5-propyloxolan-3-ol
SMILESCCCC1(C)CC(O)C(c2cc(-c3nccs3)c3c(N)ncnn23)O1
InChIInChI=1S/C17H21N5O2S/c1-3-4-17(2)8-12(23)14(24-17)11-7-10(16-19-5-6-25-16)13-15(18)20-9-21-22(11)13/h5-7,9,12,14,23H,3-4,8H2,1-2H3,(H2,18,20,21)
InChIKeyXZONQZNILYXWBR-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.82
Rot. Bonds4

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

2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyl-5-propyloxolan-3-ol (PubChem CID 91171841) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyl-5-propyloxolan-3-ol.

Molecular Properties

Compound Name2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyl-5-propyloxolan-3-ol
PubChem CID91171841
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyl-5-propyloxolan-3-ol
SMILESCCCC1(C)CC(O)C(c2cc(-c3nccs3)c3c(N)ncnn23)O1
InChIInChI=1S/C17H21N5O2S/c1-3-4-17(2)8-12(23)14(24-17)11-7-10(16-19-5-6-25-16)13-15(18)20-9-21-22(11)13/h5-7,9,12,14,23H,3-4,8H2,1-2H3,(H2,18,20,21)
InChIKeyXZONQZNILYXWBR-UHFFFAOYSA-N
XLogP2.82
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyl-5-propyloxolan-3-ol?
The IUPAC name of 2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyl-5-propyloxolan-3-ol (CID 91171841) is 2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyl-5-propyloxolan-3-ol.
What is the SMILES notation for 2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyl-5-propyloxolan-3-ol?
The canonical SMILES for 2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyl-5-propyloxolan-3-ol is CCCC1(C)CC(O)C(c2cc(-c3nccs3)c3c(N)ncnn23)O1.
What is the InChIKey of 2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyl-5-propyloxolan-3-ol?
The InChIKey is XZONQZNILYXWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-3-4-17(2)8-12(23)14(24-17)11-7-10(16-19-5-6-25-16)13-15(18)20-9-21-22(11)13/h5-7,9,12,14,23H,3-4,8H2,1-2H3,(H2,18,20,21).
What are the key properties of 2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyl-5-propyloxolan-3-ol?
2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyl-5-propyloxolan-3-ol has a molecular weight of 359.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyl-5-propyloxolan-3-ol is sourced from PubChem (CID 91171841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).