1-[1-(2,3-dihydro-1H-inden-1-yl)prop-2-ynyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea

C19H17N5O — CID 167789497

IUPAC1-[1-(2,3-dihydro-1H-inden-1-yl)prop-2-ynyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea
SMILESC#CC(NC(=O)Nc1nnc2ccccn12)C1CCc2ccccc21
InChIInChI=1S/C19H17N5O/c1-2-16(15-11-10-13-7-3-4-8-14(13)15)20-19(25)21-18-23-22-17-9-5-6-12-24(17)18/h1,3-9,12,15-16H,10-11H2,(H2,20,21,23,25)
InChIKeyWPTXBYFZOLUWEI-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.58
Rot. Bonds3

About 1-[1-(2,3-dihydro-1H-inden-1-yl)prop-2-ynyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea

1-[1-(2,3-dihydro-1H-inden-1-yl)prop-2-ynyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea (PubChem CID 167789497) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1H-inden-1-yl)prop-2-ynyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1H-inden-1-yl)prop-2-ynyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea
PubChem CID167789497
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name1-[1-(2,3-dihydro-1H-inden-1-yl)prop-2-ynyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea
SMILESC#CC(NC(=O)Nc1nnc2ccccn12)C1CCc2ccccc21
InChIInChI=1S/C19H17N5O/c1-2-16(15-11-10-13-7-3-4-8-14(13)15)20-19(25)21-18-23-22-17-9-5-6-12-24(17)18/h1,3-9,12,15-16H,10-11H2,(H2,20,21,23,25)
InChIKeyWPTXBYFZOLUWEI-UHFFFAOYSA-N
XLogP2.58
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[1-(2,3-dihydro-1H-inden-1-yl)prop-2-ynyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea?
The IUPAC name of 1-[1-(2,3-dihydro-1H-inden-1-yl)prop-2-ynyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea (CID 167789497) is 1-[1-(2,3-dihydro-1H-inden-1-yl)prop-2-ynyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1H-inden-1-yl)prop-2-ynyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea?
The canonical SMILES for 1-[1-(2,3-dihydro-1H-inden-1-yl)prop-2-ynyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea is C#CC(NC(=O)Nc1nnc2ccccn12)C1CCc2ccccc21.
What is the InChIKey of 1-[1-(2,3-dihydro-1H-inden-1-yl)prop-2-ynyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea?
The InChIKey is WPTXBYFZOLUWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-2-16(15-11-10-13-7-3-4-8-14(13)15)20-19(25)21-18-23-22-17-9-5-6-12-24(17)18/h1,3-9,12,15-16H,10-11H2,(H2,20,21,23,25).
What are the key properties of 1-[1-(2,3-dihydro-1H-inden-1-yl)prop-2-ynyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea?
1-[1-(2,3-dihydro-1H-inden-1-yl)prop-2-ynyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea has a molecular weight of 331.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1H-inden-1-yl)prop-2-ynyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea is sourced from PubChem (CID 167789497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).