4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-ol

C14H10N4O — CID 135772772

IUPAC4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-ol
SMILESC#Cc1cccc(Nc2ncnn3ccc(O)c23)c1
InChIInChI=1S/C14H10N4O/c1-2-10-4-3-5-11(8-10)17-14-13-12(19)6-7-18(13)16-9-15-14/h1,3-9,19H,(H,15,16,17)
InChIKeyDMUNFSSRLYECLT-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.16
Rot. Bonds2

About 4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-ol

4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-ol (PubChem CID 135772772) has the molecular formula C14H10N4O and a molecular weight of 250.26 g/mol. Its IUPAC name is 4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-ol.

Molecular Properties

Compound Name4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-ol
PubChem CID135772772
Molecular FormulaC14H10N4O
Molecular Weight250.26 g/mol
Exact Mass250.09
IUPAC Name4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-ol
SMILESC#Cc1cccc(Nc2ncnn3ccc(O)c23)c1
InChIInChI=1S/C14H10N4O/c1-2-10-4-3-5-11(8-10)17-14-13-12(19)6-7-18(13)16-9-15-14/h1,3-9,19H,(H,15,16,17)
InChIKeyDMUNFSSRLYECLT-UHFFFAOYSA-N
XLogP2.16
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-ol?
The IUPAC name of 4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-ol (CID 135772772) is 4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-ol.
What is the SMILES notation for 4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-ol?
The canonical SMILES for 4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-ol is C#Cc1cccc(Nc2ncnn3ccc(O)c23)c1.
What is the InChIKey of 4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-ol?
The InChIKey is DMUNFSSRLYECLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O/c1-2-10-4-3-5-11(8-10)17-14-13-12(19)6-7-18(13)16-9-15-14/h1,3-9,19H,(H,15,16,17).
What are the key properties of 4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-ol?
4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-ol has a molecular weight of 250.26 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-ol is sourced from PubChem (CID 135772772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).