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

C18H21N5O2 — CID 111454047

IUPAC1-(4-hydroxy-1-phenylbutyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
SMILESO=C(NCc1nnc2ccccn12)NC(CCCO)c1ccccc1
InChIInChI=1S/C18H21N5O2/c24-12-6-9-15(14-7-2-1-3-8-14)20-18(25)19-13-17-22-21-16-10-4-5-11-23(16)17/h1-5,7-8,10-11,15,24H,6,9,12-13H2,(H2,19,20,25)
InChIKeyIMXRPOQRDQLSJP-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.04
Rot. Bonds7

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

1-(4-hydroxy-1-phenylbutyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea (PubChem CID 111454047) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(4-hydroxy-1-phenylbutyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-1-phenylbutyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
PubChem CID111454047
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name1-(4-hydroxy-1-phenylbutyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
SMILESO=C(NCc1nnc2ccccn12)NC(CCCO)c1ccccc1
InChIInChI=1S/C18H21N5O2/c24-12-6-9-15(14-7-2-1-3-8-14)20-18(25)19-13-17-22-21-16-10-4-5-11-23(16)17/h1-5,7-8,10-11,15,24H,6,9,12-13H2,(H2,19,20,25)
InChIKeyIMXRPOQRDQLSJP-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 111795490
3,3-diphenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9291191
(2S)-2-amino-2-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 104897648
1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 111454513
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9020998
1-(4-hydroxy-1-phenylbutyl)-3-[(4-methylphenyl)methyl]urea
CID 111450237
1-(4-hydroxy-1-phenylbutyl)-3-prop-2-enylurea
CID 111453791
1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 111506869
1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-hydroxy-1-phenylbutyl)urea
CID 111455415
1-[(1S)-2-methylsulfanyl-1-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea
CID 95773517
4-oxo-4-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 40709596
2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid
CID 76992625

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1-phenylbutyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(4-hydroxy-1-phenylbutyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea (CID 111454047) is 1-(4-hydroxy-1-phenylbutyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(4-hydroxy-1-phenylbutyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(4-hydroxy-1-phenylbutyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea is O=C(NCc1nnc2ccccn12)NC(CCCO)c1ccccc1.
What is the InChIKey of 1-(4-hydroxy-1-phenylbutyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The InChIKey is IMXRPOQRDQLSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c24-12-6-9-15(14-7-2-1-3-8-14)20-18(25)19-13-17-22-21-16-10-4-5-11-23(16)17/h1-5,7-8,10-11,15,24H,6,9,12-13H2,(H2,19,20,25).
What are the key properties of 1-(4-hydroxy-1-phenylbutyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
1-(4-hydroxy-1-phenylbutyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea has a molecular weight of 339.40 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1-phenylbutyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea is sourced from PubChem (CID 111454047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).