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

C18H21N5O2 — CID 84598478

IUPAC1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea
SMILESCC(C)(O)CN(Cc1ccccc1)C(=O)Nc1nnc2ccccn12
InChIInChI=1S/C18H21N5O2/c1-18(2,25)13-22(12-14-8-4-3-5-9-14)17(24)19-16-21-20-15-10-6-7-11-23(15)16/h3-11,25H,12-13H2,1-2H3,(H,19,21,24)
InChIKeyKLFHTFDFYBLJKY-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.53
Rot. Bonds5

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

1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea (PubChem CID 84598478) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea.

Molecular Properties

Compound Name1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea
PubChem CID84598478
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea
SMILESCC(C)(O)CN(Cc1ccccc1)C(=O)Nc1nnc2ccccn12
InChIInChI=1S/C18H21N5O2/c1-18(2,25)13-22(12-14-8-4-3-5-9-14)17(24)19-16-21-20-15-10-6-7-11-23(15)16/h3-11,25H,12-13H2,1-2H3,(H,19,21,24)
InChIKeyKLFHTFDFYBLJKY-UHFFFAOYSA-N
XLogP2.53
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide
CID 38999513
(2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide
CID 51958568
1-benzyl-3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-hydroxy-2-methylpropyl)urea
CID 75471964
1-benzyl-3-(3-cyanophenyl)-1-(2-hydroxy-2-methylpropyl)urea
CID 75444536
2-ethoxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)acetamide
CID 53204392
ethyl 2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylamino)acetate
CID 110471107
5-propan-2-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2-oxazole-3-carboxamide
CID 155912764
1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea
CID 111474702
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)oxamide
CID 75443566
1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 75444934
4-(methylamino)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanamide;dihydrochloride
CID 119856894
N-benzyl-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7889037

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea?
The IUPAC name of 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea (CID 84598478) is 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea.
What is the SMILES notation for 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea?
The canonical SMILES for 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea is CC(C)(O)CN(Cc1ccccc1)C(=O)Nc1nnc2ccccn12.
What is the InChIKey of 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea?
The InChIKey is KLFHTFDFYBLJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-18(2,25)13-22(12-14-8-4-3-5-9-14)17(24)19-16-21-20-15-10-6-7-11-23(15)16/h3-11,25H,12-13H2,1-2H3,(H,19,21,24).
What are the key properties of 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea?
1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea has a molecular weight of 339.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea is sourced from PubChem (CID 84598478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).