4-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol

C17H20N4O2 — CID 71187424

IUPAC4-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol
SMILESNc1ncnn2c(CCCCO)cc(-c3ccc(CO)cc3)c12
InChIInChI=1S/C17H20N4O2/c18-17-16-15(13-6-4-12(10-23)5-7-13)9-14(3-1-2-8-22)21(16)20-11-19-17/h4-7,9,11,22-23H,1-3,8,10H2,(H2,18,19,20)
InChIKeyFIIDTIHWNKYVLG-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.79
Rot. Bonds6

About 4-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol

4-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol (PubChem CID 71187424) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol.

Molecular Properties

Compound Name4-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol
PubChem CID71187424
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol
SMILESNc1ncnn2c(CCCCO)cc(-c3ccc(CO)cc3)c12
InChIInChI=1S/C17H20N4O2/c18-17-16-15(13-6-4-12(10-23)5-7-13)9-14(3-1-2-8-22)21(16)20-11-19-17/h4-7,9,11,22-23H,1-3,8,10H2,(H2,18,19,20)
InChIKeyFIIDTIHWNKYVLG-UHFFFAOYSA-N
XLogP1.79
TPSA96.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol?
The IUPAC name of 4-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol (CID 71187424) is 4-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol.
What is the SMILES notation for 4-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol?
The canonical SMILES for 4-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol is Nc1ncnn2c(CCCCO)cc(-c3ccc(CO)cc3)c12.
What is the InChIKey of 4-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol?
The InChIKey is FIIDTIHWNKYVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c18-17-16-15(13-6-4-12(10-23)5-7-13)9-14(3-1-2-8-22)21(16)20-11-19-17/h4-7,9,11,22-23H,1-3,8,10H2,(H2,18,19,20).
What are the key properties of 4-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol?
4-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol has a molecular weight of 312.37 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol is sourced from PubChem (CID 71187424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).