4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline

C13H16N4O — CID 155109176

IUPAC4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline
SMILESCCOc1cc(-c2nnc3n2CCC3)ccc1N
InChIInChI=1S/C13H16N4O/c1-2-18-11-8-9(5-6-10(11)14)13-16-15-12-4-3-7-17(12)13/h5-6,8H,2-4,7,14H2,1H3
InChIKeyFYMZFIKFRRCGLV-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.87
Rot. Bonds3

About 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline

4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline (PubChem CID 155109176) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline.

Molecular Properties

Compound Name4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline
PubChem CID155109176
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline
SMILESCCOc1cc(-c2nnc3n2CCC3)ccc1N
InChIInChI=1S/C13H16N4O/c1-2-18-11-8-9(5-6-10(11)14)13-16-15-12-4-3-7-17(12)13/h5-6,8H,2-4,7,14H2,1H3
InChIKeyFYMZFIKFRRCGLV-UHFFFAOYSA-N
XLogP1.87
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline?
The IUPAC name of 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline (CID 155109176) is 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline.
What is the SMILES notation for 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline?
The canonical SMILES for 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline is CCOc1cc(-c2nnc3n2CCC3)ccc1N.
What is the InChIKey of 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline?
The InChIKey is FYMZFIKFRRCGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-2-18-11-8-9(5-6-10(11)14)13-16-15-12-4-3-7-17(12)13/h5-6,8H,2-4,7,14H2,1H3.
What are the key properties of 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline?
4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline has a molecular weight of 244.30 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline is sourced from PubChem (CID 155109176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).