ethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol

C18H28N4O3 — CID 168915051

IUPACethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol
SMILESC#N.C=C(C)O.CC.Cc1ncnn2c(C3CCC(CO)O3)ccc12
InChIInChI=1S/C12H15N3O2.C3H6O.C2H6.CHN/c1-8-10-3-4-11(15(10)14-7-13-8)12-5-2-9(6-16)17-12;1-3(2)4;2*1-2/h3-4,7,9,12,16H,2,5-6H2,1H3;4H,1H2,2H3;1-2H3;1H
InChIKeyDQPPXGXZBUWQLD-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.49
Rot. Bonds2

About ethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol

ethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol (PubChem CID 168915051) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is ethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol.

Molecular Properties

Compound Nameethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol
PubChem CID168915051
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nameethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol
SMILESC#N.C=C(C)O.CC.Cc1ncnn2c(C3CCC(CO)O3)ccc12
InChIInChI=1S/C12H15N3O2.C3H6O.C2H6.CHN/c1-8-10-3-4-11(15(10)14-7-13-8)12-5-2-9(6-16)17-12;1-3(2)4;2*1-2/h3-4,7,9,12,16H,2,5-6H2,1H3;4H,1H2,2H3;1-2H3;1H
InChIKeyDQPPXGXZBUWQLD-UHFFFAOYSA-N
XLogP3.49
TPSA103.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze ethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

formonitrile;N-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
CID 166531570
N'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol
CID 172567830
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;formonitrile;2-methylbutan-2-ol;bis(2-methylbutan-2-yl hydrogen carbonate);yttrium
CID 169174180
ethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate
CID 169175053
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl acetate
CID 166531010
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;ethane
CID 169174536
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 142386433
[5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol
CID 78042214
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl ethyl carbonate;propane-1,1-diol
CID 169174248
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile
CID 166531208
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid
CID 169174211
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile
CID 172567826

Frequently Asked Questions

What is the IUPAC name of ethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol?
The IUPAC name of ethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol (CID 168915051) is ethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol.
What is the SMILES notation for ethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol?
The canonical SMILES for ethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol is C#N.C=C(C)O.CC.Cc1ncnn2c(C3CCC(CO)O3)ccc12.
What is the InChIKey of ethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol?
The InChIKey is DQPPXGXZBUWQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2.C3H6O.C2H6.CHN/c1-8-10-3-4-11(15(10)14-7-13-8)12-5-2-9(6-16)17-12;1-3(2)4;2*1-2/h3-4,7,9,12,16H,2,5-6H2,1H3;4H,1H2,2H3;1-2H3;1H.
What are the key properties of ethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol?
ethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol has a molecular weight of 348.45 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol is sourced from PubChem (CID 168915051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).