3-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-1-ol

C16H18N4O2 — CID 71187111

IUPAC3-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-1-ol
SMILESNc1ncnn2c(CCCO)cc(-c3ccc(CO)cc3)c12
InChIInChI=1S/C16H18N4O2/c17-16-15-14(12-5-3-11(9-22)4-6-12)8-13(2-1-7-21)20(15)19-10-18-16/h3-6,8,10,21-22H,1-2,7,9H2,(H2,17,18,19)
InChIKeyHMDYFQZLRXGRHE-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.40
Rot. Bonds5

About 3-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-1-ol

3-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-1-ol (PubChem CID 71187111) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-1-ol
PubChem CID71187111
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name3-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-1-ol
SMILESNc1ncnn2c(CCCO)cc(-c3ccc(CO)cc3)c12
InChIInChI=1S/C16H18N4O2/c17-16-15-14(12-5-3-11(9-22)4-6-12)8-13(2-1-7-21)20(15)19-10-18-16/h3-6,8,10,21-22H,1-2,7,9H2,(H2,17,18,19)
InChIKeyHMDYFQZLRXGRHE-UHFFFAOYSA-N
XLogP1.40
TPSA96.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-1-ol?
The IUPAC name of 3-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-1-ol (CID 71187111) is 3-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-1-ol.
What is the SMILES notation for 3-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-1-ol?
The canonical SMILES for 3-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-1-ol is Nc1ncnn2c(CCCO)cc(-c3ccc(CO)cc3)c12.
What is the InChIKey of 3-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-1-ol?
The InChIKey is HMDYFQZLRXGRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c17-16-15-14(12-5-3-11(9-22)4-6-12)8-13(2-1-7-21)20(15)19-10-18-16/h3-6,8,10,21-22H,1-2,7,9H2,(H2,17,18,19).
What are the key properties of 3-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-1-ol?
3-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-1-ol has a molecular weight of 298.35 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-1-ol is sourced from PubChem (CID 71187111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).