1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

C16H13N5O — CID 86988197

IUPAC1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
SMILESC#Cc1cccc(NC(=O)NCc2nnc3ccccn23)c1
InChIInChI=1S/C16H13N5O/c1-2-12-6-5-7-13(10-12)18-16(22)17-11-15-20-19-14-8-3-4-9-21(14)15/h1,3-10H,11H2,(H2,17,18,22)
InChIKeyRRPJOIXDHXYRGA-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.03
Rot. Bonds3

About 1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea (PubChem CID 86988197) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
PubChem CID86988197
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
SMILESC#Cc1cccc(NC(=O)NCc2nnc3ccccn23)c1
InChIInChI=1S/C16H13N5O/c1-2-12-6-5-7-13(10-12)18-16(22)17-11-15-20-19-14-8-3-4-9-21(14)15/h1,3-10H,11H2,(H2,17,18,22)
InChIKeyRRPJOIXDHXYRGA-UHFFFAOYSA-N
XLogP2.03
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 51290333
3-(phenylcarbamoylamino)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9451649
1-(3-chloro-4-ethoxyphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 87009930
1-(5-methyl-1,2-oxazol-3-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 47139422
1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 74232081
1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 87010332
1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-ethynylphenyl)urea
CID 87035093
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9020998
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 75388974
1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
CID 9215710
3-(methanesulfonamido)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 31282806

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea (CID 86988197) is 1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea is C#Cc1cccc(NC(=O)NCc2nnc3ccccn23)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The InChIKey is RRPJOIXDHXYRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-2-12-6-5-7-13(10-12)18-16(22)17-11-15-20-19-14-8-3-4-9-21(14)15/h1,3-10H,11H2,(H2,17,18,22).
What are the key properties of 1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea has a molecular weight of 291.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea is sourced from PubChem (CID 86988197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).