1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea

C17H18BrN5O2 — CID 47066663

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
SMILESCOc1ccc(Br)c(CNC(=O)NC(C)c2nnc3ccccn23)c1
InChIInChI=1S/C17H18BrN5O2/c1-11(16-22-21-15-5-3-4-8-23(15)16)20-17(24)19-10-12-9-13(25-2)6-7-14(12)18/h3-9,11H,10H2,1-2H3,(H2,19,20,24)
InChIKeyMXVYJUVBQSQGJQ-UHFFFAOYSA-N
MW404.27 g/mol
LogP3.06
Rot. Bonds5

About 1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea

1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea (PubChem CID 47066663) has the molecular formula C17H18BrN5O2 and a molecular weight of 404.27 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
PubChem CID47066663
Molecular FormulaC17H18BrN5O2
Molecular Weight404.27 g/mol
Exact Mass403.06
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
SMILESCOc1ccc(Br)c(CNC(=O)NC(C)c2nnc3ccccn23)c1
InChIInChI=1S/C17H18BrN5O2/c1-11(16-22-21-15-5-3-4-8-23(15)16)20-17(24)19-10-12-9-13(25-2)6-7-14(12)18/h3-9,11H,10H2,1-2H3,(H2,19,20,24)
InChIKeyMXVYJUVBQSQGJQ-UHFFFAOYSA-N
XLogP3.06
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6-methoxynaphthalen-2-yl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 42954364
1-benzyl-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 47012876
1-[(1R)-1,2-bis(4-methoxyphenyl)ethyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 52511549
1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 52511547
2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 134030779
2-(2,4-dimethoxyphenyl)-N-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474102
(1R)-N-[(2,4-dimethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 26697735
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 112799094
1-[(4-fluoro-3-methylphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 42954367
1-(2-hydroxypentyl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 111337892
N-[(4-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 43230914
2-(4-hydroxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 78820554

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea (CID 47066663) is 1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea is COc1ccc(Br)c(CNC(=O)NC(C)c2nnc3ccccn23)c1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea?
The InChIKey is MXVYJUVBQSQGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2/c1-11(16-22-21-15-5-3-4-8-23(15)16)20-17(24)19-10-12-9-13(25-2)6-7-14(12)18/h3-9,11H,10H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea?
1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea has a molecular weight of 404.27 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea is sourced from PubChem (CID 47066663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).