ethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate

C16H23N5O4 — CID 169175053

IUPACethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate
SMILESC#N.CC.CNc1ncnn2c(C3CCC(COC(=O)O)O3)ccc12
InChIInChI=1S/C13H16N4O4.C2H6.CHN/c1-14-12-10-4-3-9(17(10)16-7-15-12)11-5-2-8(21-11)6-20-13(18)19;2*1-2/h3-4,7-8,11H,2,5-6H2,1H3,(H,18,19)(H,14,15,16);1-2H3;1H
InChIKeyZIHIWSPFLGEHMK-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.85
Rot. Bonds4

About ethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate

ethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate (PubChem CID 169175053) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate.

Molecular Properties

Compound Nameethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate
PubChem CID169175053
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Nameethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate
SMILESC#N.CC.CNc1ncnn2c(C3CCC(COC(=O)O)O3)ccc12
InChIInChI=1S/C13H16N4O4.C2H6.CHN/c1-14-12-10-4-3-9(17(10)16-7-15-12)11-5-2-8(21-11)6-20-13(18)19;2*1-2/h3-4,7-8,11H,2,5-6H2,1H3,(H,18,19)(H,14,15,16);1-2H3;1H
InChIKeyZIHIWSPFLGEHMK-UHFFFAOYSA-N
XLogP2.85
TPSA121.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl acetate
CID 166531010
formonitrile;[5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate;propane
CID 166530805
[5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 166530760
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;ethane
CID 169174536
formonitrile;N-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
CID 166531570
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl cyclopentyl carbonate
CID 172567768
[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 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-pyridin-2-ylpropan-2-yl carbonate;formonitrile
CID 169174143
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 142386433
[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-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate?
The IUPAC name of ethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate (CID 169175053) is ethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate.
What is the SMILES notation for ethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate?
The canonical SMILES for ethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate is C#N.CC.CNc1ncnn2c(C3CCC(COC(=O)O)O3)ccc12.
What is the InChIKey of ethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate?
The InChIKey is ZIHIWSPFLGEHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4.C2H6.CHN/c1-14-12-10-4-3-9(17(10)16-7-15-12)11-5-2-8(21-11)6-20-13(18)19;2*1-2/h3-4,7-8,11H,2,5-6H2,1H3,(H,18,19)(H,14,15,16);1-2H3;1H.
What are the key properties of ethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate?
ethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate has a molecular weight of 349.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate is sourced from PubChem (CID 169175053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).