1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea

C18H21N5O2 — CID 111795490

IUPAC1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
SMILESO=C(NCCCc1nnc2ccccn12)NC(CO)c1ccccc1
InChIInChI=1S/C18H21N5O2/c24-13-15(14-7-2-1-3-8-14)20-18(25)19-11-6-10-17-22-21-16-9-4-5-12-23(16)17/h1-5,7-9,12,15,24H,6,10-11,13H2,(H2,19,20,25)
InChIKeyITPIBSJSLLMQEF-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.69
Rot. Bonds7

About 1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea

1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea (PubChem CID 111795490) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
PubChem CID111795490
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
SMILESO=C(NCCCc1nnc2ccccn12)NC(CO)c1ccccc1
InChIInChI=1S/C18H21N5O2/c24-13-15(14-7-2-1-3-8-14)20-18(25)19-11-6-10-17-22-21-16-9-4-5-12-23(16)17/h1-5,7-9,12,15,24H,6,10-11,13H2,(H2,19,20,25)
InChIKeyITPIBSJSLLMQEF-UHFFFAOYSA-N
XLogP1.69
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-1-phenylbutyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 111454047
1-(4-propan-2-ylphenyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 91947817
1-[(S)-cyclobutyl(phenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 95310450
1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 94740192
4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
CID 122022193
5-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiophene-2-carboxamide
CID 91947820
3-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 91947680
1-hexyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 59924188
2-(4-propan-2-ylphenoxy)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 91947721
4-(2-acetylhydrazinyl)-4-oxo-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
CID 91947749
1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea
CID 110005811
(3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 125431375

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The IUPAC name of 1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea (CID 111795490) is 1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea.
What is the SMILES notation for 1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The canonical SMILES for 1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea is O=C(NCCCc1nnc2ccccn12)NC(CO)c1ccccc1.
What is the InChIKey of 1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The InChIKey is ITPIBSJSLLMQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c24-13-15(14-7-2-1-3-8-14)20-18(25)19-11-6-10-17-22-21-16-9-4-5-12-23(16)17/h1-5,7-9,12,15,24H,6,10-11,13H2,(H2,19,20,25).
What are the key properties of 1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea has a molecular weight of 339.40 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea is sourced from PubChem (CID 111795490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).